N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-2-cyclohexyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

C30H37ClN4O4 — CID 23875686

About N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-2-cyclohexyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-2-cyclohexyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (PubChem CID 23875686) has the molecular formula C30H37ClN4O4 and a molecular weight of 553.10 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-2-cyclohexyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

Molecular Properties

• Compound Name: N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-2-cyclohexyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
• PubChem CID: 23875686
• Molecular Formula: C30H37ClN4O4
• Molecular Weight: 553.10 g/mol
• Exact Mass: 552.25
• IUPAC Name: N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-2-cyclohexyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
• SMILES: NC1CCC(NC(=O)c2ccc3c(c2)NC(=O)CC(C2CCCCC2)N3C(=O)COc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C30H37ClN4O4/c31-21-7-13-24(14-8-21)39-18-29(37)35-26-15-6-20(30(38)33-23-11-9-22(32)10-12-23)16-25(26)34-28(36)17-27(35)19-4-2-1-3-5-19/h6-8,13-16,19,22-23,27H,1-5,9-12,17-18,32H2,(H,33,38)(H,34,36)
• InChIKey: AFELFSVLYILIEW-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.10
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-2-cyclohexyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?

The IUPAC name of N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-2-cyclohexyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (CID 23875686) is N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-2-cyclohexyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

What is the SMILES notation for N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-2-cyclohexyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?

The canonical SMILES for N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-2-cyclohexyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is NC1CCC(NC(=O)c2ccc3c(c2)NC(=O)CC(C2CCCCC2)N3C(=O)COc2ccc(Cl)cc2)CC1.

What is the InChIKey of N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-2-cyclohexyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?

The InChIKey is AFELFSVLYILIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O4/c31-21-7-13-24(14-8-21)39-18-29(37)35-26-15-6-20(30(38)33-23-11-9-22(32)10-12-23)16-25(26)34-28(36)17-27(35)19-4-2-1-3-5-19/h6-8,13-16,19,22-23,27H,1-5,9-12,17-18,32H2,(H,33,38)(H,34,36).

What are the key properties of N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-2-cyclohexyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?

N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-2-cyclohexyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide has a molecular weight of 553.10 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-2-cyclohexyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is sourced from PubChem (CID 23875686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).