C16H22N4O4.1/4H2O
TL;DR: C16H22N4O4.1/4H2O (CAS 80712-35-2) is a chemical compound with molecular formula C16H22N4O4 and molecular weight 334.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[4-[dimethylcarbamoyl(methyl)carbamoyl]piperazin-1-yl]benzoic acid
Also Known As: C16H22N4O4.1/4H2O, 1-(4-Carboxyphenyl)-4-(2,4,4-trimethylallophanoyl)piperazine hydrate (4:1), Benzoic acid, 4-(4-((((dimethylamino)carbonyl)methylamino)carbonyl)-1-piperazinyl)-, hydrate (4:1), C16-H22-N4-O4.1/4H2-O, 4-[4-[dimethylcarbamoyl(methyl)carbamoyl]piperazin-1-yl]benzoic acid
| Molecular Formula | C16H22N4O4 |
|---|---|
| Molecular Weight | 334.16 g/mol |
| LogP | 1.2402 |
| Topological Polar Surface Area | 84.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 334.1641 |
| Heavy Atoms | 24 |
| Complexity | 621.4695 |
Chemical Identifiers
| CAS Number | 80712-35-2 |
|---|---|
| SMILES | CN(C)C(=O)N(C)C(=O)N1CCN(CC1)C2=CC=C(C=C2)C(=O)O |
Product Overview
C16H22N4O4.1/4H2O (CAS 80712-35-2), with molecular formula C16H22N4O4 and molecular weight 334.16 g/mol. IUPAC: 4-[4-[dimethylcarbamoyl(methyl)carbamoyl]piperazin-1-yl]benzoic acid.
Chemical Property Profile of C16H22N4O4.1/4H2O
Property Insights of C16H22N4O4.1/4H2O
The XLogP value of 1.2402 suggests moderate lipophilicity, balancing water solubility and membrane permeability for C16H22N4O4.1/4H2O. The TPSA of 84.4 Ų falls within the moderate polarity range, balancing permeability and solubility for C16H22N4O4.1/4H2O. Following Lipinski's Rule of Five, C16H22N4O4.1/4H2O has 1 hydrogen bond donor(s) and 4 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 C16H22N4O4.1/4H2O?
The CAS number of C16H22N4O4.1/4H2O is 80712-35-2.
What is the molecular formula of C16H22N4O4.1/4H2O?
The molecular formula of C16H22N4O4.1/4H2O is C16H22N4O4.
What is the molecular weight of C16H22N4O4.1/4H2O?
The molecular weight of C16H22N4O4.1/4H2O is 334.16 g/mol.
Where can I buy C16H22N4O4.1/4H2O?
You can request a quote for C16H22N4O4.1/4H2O directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C16H22N4O4.1/4H2O?
Yes, KEHONG BIO provides custom synthesis services for C16H22N4O4.1/4H2O and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.