N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[(2-formamidophenyl)methyl-methylamino]piperidine-1-carboxamide

C34H40N6O3 — CID 142982314

About N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[(2-formamidophenyl)methyl-methylamino]piperidine-1-carboxamide

N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[(2-formamidophenyl)methyl-methylamino]piperidine-1-carboxamide (PubChem CID 142982314) has the molecular formula C34H40N6O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[(2-formamidophenyl)methyl-methylamino]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[(2-formamidophenyl)methyl-methylamino]piperidine-1-carboxamide
• PubChem CID: 142982314
• Molecular Formula: C34H40N6O3
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.32
• IUPAC Name: N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[(2-formamidophenyl)methyl-methylamino]piperidine-1-carboxamide
• SMILES: CCCCN1C(=O)C(NC(=O)N2CCC(N(C)Cc3ccccc3NC=O)CC2)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C34H40N6O3/c1-3-4-20-40-30-17-11-9-15-28(30)31(25-12-6-5-7-13-25)36-32(33(40)42)37-34(43)39-21-18-27(19-22-39)38(2)23-26-14-8-10-16-29(26)35-24-41/h5-17,24,27,32H,3-4,18-23H2,1-2H3,(H,35,41)(H,37,43)
• InChIKey: QKOMOBRYNAKBEA-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 97.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[(2-formamidophenyl)methyl-methylamino]piperidine-1-carboxamide?

The IUPAC name of N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[(2-formamidophenyl)methyl-methylamino]piperidine-1-carboxamide (CID 142982314) is N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[(2-formamidophenyl)methyl-methylamino]piperidine-1-carboxamide.

What is the SMILES notation for N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[(2-formamidophenyl)methyl-methylamino]piperidine-1-carboxamide?

The canonical SMILES for N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[(2-formamidophenyl)methyl-methylamino]piperidine-1-carboxamide is CCCCN1C(=O)C(NC(=O)N2CCC(N(C)Cc3ccccc3NC=O)CC2)N=C(c2ccccc2)c2ccccc21.

What is the InChIKey of N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[(2-formamidophenyl)methyl-methylamino]piperidine-1-carboxamide?

The InChIKey is QKOMOBRYNAKBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O3/c1-3-4-20-40-30-17-11-9-15-28(30)31(25-12-6-5-7-13-25)36-32(33(40)42)37-34(43)39-21-18-27(19-22-39)38(2)23-26-14-8-10-16-29(26)35-24-41/h5-17,24,27,32H,3-4,18-23H2,1-2H3,(H,35,41)(H,37,43).

What are the key properties of N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[(2-formamidophenyl)methyl-methylamino]piperidine-1-carboxamide?

N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[(2-formamidophenyl)methyl-methylamino]piperidine-1-carboxamide has a molecular weight of 580.73 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-butyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[(2-formamidophenyl)methyl-methylamino]piperidine-1-carboxamide is sourced from PubChem (CID 142982314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).