3-(benzylamino)-2-oxo-2,5,6,7-tetrahydro-1H-azepine-4-carbonitrile
TL;DR: 3-(benzylamino)-2-oxo-2,5,6,7-tetrahydro-1H-azepine-4-carbonitrile (CAS 329003-14-7) is a chemical compound with molecular formula C14H15N3O and molecular weight 241.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-(benzylamino)-7-oxo-1,2,3,4-tetrahydroazepine-5-carbonitrile
Also Known As: ChemDiv3_015098, 3-(benzylamino)-2-oxo-2,5,6,7-tetrahydro-1H-azepine-4-carbonitrile, 6-(benzylamino)-7-oxo-1,2,3,4-tetrahydroazepine-5-carbonitrile
| Molecular Formula | C14H15N3O |
|---|---|
| Molecular Weight | 241.12 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 64.9 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 241.1215 |
| Heavy Atoms | 18 |
| Complexity | 385.0 |
Chemical Identifiers
| CAS Number | 329003-14-7 |
|---|---|
| SMILES | C1CC(=C(C(=O)NC1)NCC2=CC=CC=C2)C#N |
| InChIKey | QOVKPUXINOFQSE-UHFFFAOYSA-N |
Product Overview
3-(benzylamino)-2-oxo-2,5,6,7-tetrahydro-1H-azepine-4-carbonitrile (CAS 329003-14-7), with molecular formula C14H15N3O and molecular weight 241.12 g/mol. IUPAC: 6-(benzylamino)-7-oxo-1,2,3,4-tetrahydroazepine-5-carbonitrile.
Chemical Property Profile of 3-(benzylamino)-2-oxo-2,5,6,7-tetrahydro-1H-azepine-4-carbonitrile
Property Insights of 3-(benzylamino)-2-oxo-2,5,6,7-tetrahydro-1H-azepine-4-carbonitrile
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(benzylamino)-2-oxo-2,5,6,7-tetrahydro-1H-azepine-4-carbonitrile. The TPSA of 64.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(benzylamino)-2-oxo-2,5,6,7-tetrahydro-1H-azepine-4-carbonitrile. Following Lipinski's Rule of Five, 3-(benzylamino)-2-oxo-2,5,6,7-tetrahydro-1H-azepine-4-carbonitrile has 2 hydrogen bond donor(s) and 3 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 3-(benzylamino)-2-oxo-2,5,6,7-tetrahydro-1H-azepine-4-carbonitrile?
The CAS number of 3-(benzylamino)-2-oxo-2,5,6,7-tetrahydro-1H-azepine-4-carbonitrile is 329003-14-7.
What is the molecular formula of 3-(benzylamino)-2-oxo-2,5,6,7-tetrahydro-1H-azepine-4-carbonitrile?
The molecular formula of 3-(benzylamino)-2-oxo-2,5,6,7-tetrahydro-1H-azepine-4-carbonitrile is C14H15N3O.
What is the molecular weight of 3-(benzylamino)-2-oxo-2,5,6,7-tetrahydro-1H-azepine-4-carbonitrile?
The molecular weight of 3-(benzylamino)-2-oxo-2,5,6,7-tetrahydro-1H-azepine-4-carbonitrile is 241.12 g/mol.
Where can I buy 3-(benzylamino)-2-oxo-2,5,6,7-tetrahydro-1H-azepine-4-carbonitrile?
You can request a quote for 3-(benzylamino)-2-oxo-2,5,6,7-tetrahydro-1H-azepine-4-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(benzylamino)-2-oxo-2,5,6,7-tetrahydro-1H-azepine-4-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(benzylamino)-2-oxo-2,5,6,7-tetrahydro-1H-azepine-4-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.