N-111
TL;DR: N-111 (CAS 57471-01-9) is a chemical compound with molecular formula C20H33N3O4 and molecular weight 379.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1-tert-butylurea
Also Known As: N-111, 1-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1-tert-butylurea, 3-(3-Acetyl-4-(3-(tert-butylamino)-2-hydroxypropoxy)phenyl)-1-(tert-butyl)urea, 3-(3-Acetyl-4-(3-(tert-butylamino)-2-hydroxypropoxy)phenyl)-1-tert-butylurea, N-{3-Acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-N-tert-butylcarbamimidic acid
| Molecular Formula | C20H33N3O4 |
|---|---|
| Molecular Weight | 379.25 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 105.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 9 |
| Exact Mass | 379.2471 |
| Heavy Atoms | 27 |
| Complexity | 510.0 |
Chemical Identifiers
| CAS Number | 57471-01-9 |
|---|---|
| SMILES | CC(=O)C1=C(C=CC(=C1)N(C(=O)N)C(C)(C)C)OCC(CNC(C)(C)C)O |
| InChIKey | UDEVMEWLWWQNCU-UHFFFAOYSA-N |
Product Overview
N-111 (CAS 57471-01-9), with molecular formula C20H33N3O4 and molecular weight 379.25 g/mol. IUPAC: 1-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1-tert-butylurea.
Chemical Property Profile of N-111
Property Insights of N-111
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for N-111. The TPSA of 105.0 Ų falls within the moderate polarity range, balancing permeability and solubility for N-111. Following Lipinski's Rule of Five, N-111 has 3 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 N-111?
The CAS number of N-111 is 57471-01-9.
What is the molecular formula of N-111?
The molecular formula of N-111 is C20H33N3O4.
What is the molecular weight of N-111?
The molecular weight of N-111 is 379.25 g/mol.
Where can I buy N-111?
You can request a quote for N-111 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-111?
Yes, KEHONG BIO provides custom synthesis services for N-111 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.