(E)-methyl 2-((3-(butylamino)-2-cyano-3-oxoprop-1-en-1-yl)amino)benzoate
TL;DR: (E)-methyl 2-((3-(butylamino)-2-cyano-3-oxoprop-1-en-1-yl)amino)benzoate (CAS 885183-25-5) is a chemical compound with molecular formula C16H19N3O3 and molecular weight 301.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
Also Known As: (E)-methyl 2-((3-(butylamino)-2-cyano-3-oxoprop-1-en-1-yl)amino)benzoate, methyl 2-[[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
| Molecular Formula | C16H19N3O3 |
|---|---|
| Molecular Weight | 301.14 g/mol |
| LogP | 2.20888 |
| Topological Polar Surface Area | 91.22 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 301.14264 |
| Heavy Atoms | 22 |
| Complexity | 602.89874 |
Chemical Identifiers
| CAS Number | 885183-25-5 |
|---|---|
| SMILES | CCCCNC(=O)/C(=C/NC1=CC=CC=C1C(=O)OC)/C#N |
Product Overview
(E)-methyl 2-((3-(butylamino)-2-cyano-3-oxoprop-1-en-1-yl)amino)benzoate (CAS 885183-25-5), with molecular formula C16H19N3O3 and molecular weight 301.14 g/mol. IUPAC: methyl 2-[[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate.
Chemical Property Profile of (E)-methyl 2-((3-(butylamino)-2-cyano-3-oxoprop-1-en-1-yl)amino)benzoate
Property Insights of (E)-methyl 2-((3-(butylamino)-2-cyano-3-oxoprop-1-en-1-yl)amino)benzoate
The XLogP value of 2.20888 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (E)-methyl 2-((3-(butylamino)-2-cyano-3-oxoprop-1-en-1-yl)amino)benzoate. The TPSA of 91.22 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-methyl 2-((3-(butylamino)-2-cyano-3-oxoprop-1-en-1-yl)amino)benzoate. Following Lipinski's Rule of Five, (E)-methyl 2-((3-(butylamino)-2-cyano-3-oxoprop-1-en-1-yl)amino)benzoate has 2 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (E)-methyl 2-((3-(butylamino)-2-cyano-3-oxoprop-1-en-1-yl)amino)benzoate?
The CAS number of (E)-methyl 2-((3-(butylamino)-2-cyano-3-oxoprop-1-en-1-yl)amino)benzoate is 885183-25-5.
What is the molecular formula of (E)-methyl 2-((3-(butylamino)-2-cyano-3-oxoprop-1-en-1-yl)amino)benzoate?
The molecular formula of (E)-methyl 2-((3-(butylamino)-2-cyano-3-oxoprop-1-en-1-yl)amino)benzoate is C16H19N3O3.
What is the molecular weight of (E)-methyl 2-((3-(butylamino)-2-cyano-3-oxoprop-1-en-1-yl)amino)benzoate?
The molecular weight of (E)-methyl 2-((3-(butylamino)-2-cyano-3-oxoprop-1-en-1-yl)amino)benzoate is 301.14 g/mol.
Where can I buy (E)-methyl 2-((3-(butylamino)-2-cyano-3-oxoprop-1-en-1-yl)amino)benzoate?
You can request a quote for (E)-methyl 2-((3-(butylamino)-2-cyano-3-oxoprop-1-en-1-yl)amino)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (E)-methyl 2-((3-(butylamino)-2-cyano-3-oxoprop-1-en-1-yl)amino)benzoate?
Yes, KEHONG BIO provides custom synthesis services for (E)-methyl 2-((3-(butylamino)-2-cyano-3-oxoprop-1-en-1-yl)amino)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.