N-butyl-2-[2-(dimethylamino)ethylimino]-8-[4-(piperidine-1-carbonyl)phenyl]-N-propyl-1,3-dihydro-1-benzazepine-4-carboxamide

C34H47N5O2 — CID 164843624

About N-butyl-2-[2-(dimethylamino)ethylimino]-8-[4-(piperidine-1-carbonyl)phenyl]-N-propyl-1,3-dihydro-1-benzazepine-4-carboxamide

N-butyl-2-[2-(dimethylamino)ethylimino]-8-[4-(piperidine-1-carbonyl)phenyl]-N-propyl-1,3-dihydro-1-benzazepine-4-carboxamide (PubChem CID 164843624) has the molecular formula C34H47N5O2 and a molecular weight of 557.78 g/mol. Its IUPAC name is N-butyl-2-[2-(dimethylamino)ethylimino]-8-[4-(piperidine-1-carbonyl)phenyl]-N-propyl-1,3-dihydro-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: N-butyl-2-[2-(dimethylamino)ethylimino]-8-[4-(piperidine-1-carbonyl)phenyl]-N-propyl-1,3-dihydro-1-benzazepine-4-carboxamide
• PubChem CID: 164843624
• Molecular Formula: C34H47N5O2
• Molecular Weight: 557.78 g/mol
• Exact Mass: 557.37
• IUPAC Name: N-butyl-2-[2-(dimethylamino)ethylimino]-8-[4-(piperidine-1-carbonyl)phenyl]-N-propyl-1,3-dihydro-1-benzazepine-4-carboxamide
• SMILES: CCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2N/C(=N/CCN(C)C)C1
• InChI: InChI=1S/C34H47N5O2/c1-5-7-19-38(18-6-2)34(41)30-23-29-16-15-28(24-31(29)36-32(25-30)35-17-22-37(3)4)26-11-13-27(14-12-26)33(40)39-20-9-8-10-21-39/h11-16,23-24H,5-10,17-22,25H2,1-4H3,(H,35,36)
• InChIKey: YJHSHVCDHYFSLF-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 68.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.78
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[2-(dimethylamino)ethylimino]-8-[4-(piperidine-1-carbonyl)phenyl]-N-propyl-1,3-dihydro-1-benzazepine-4-carboxamide?

The IUPAC name of N-butyl-2-[2-(dimethylamino)ethylimino]-8-[4-(piperidine-1-carbonyl)phenyl]-N-propyl-1,3-dihydro-1-benzazepine-4-carboxamide (CID 164843624) is N-butyl-2-[2-(dimethylamino)ethylimino]-8-[4-(piperidine-1-carbonyl)phenyl]-N-propyl-1,3-dihydro-1-benzazepine-4-carboxamide.

What is the SMILES notation for N-butyl-2-[2-(dimethylamino)ethylimino]-8-[4-(piperidine-1-carbonyl)phenyl]-N-propyl-1,3-dihydro-1-benzazepine-4-carboxamide?

The canonical SMILES for N-butyl-2-[2-(dimethylamino)ethylimino]-8-[4-(piperidine-1-carbonyl)phenyl]-N-propyl-1,3-dihydro-1-benzazepine-4-carboxamide is CCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2N/C(=N/CCN(C)C)C1.

What is the InChIKey of N-butyl-2-[2-(dimethylamino)ethylimino]-8-[4-(piperidine-1-carbonyl)phenyl]-N-propyl-1,3-dihydro-1-benzazepine-4-carboxamide?

The InChIKey is YJHSHVCDHYFSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N5O2/c1-5-7-19-38(18-6-2)34(41)30-23-29-16-15-28(24-31(29)36-32(25-30)35-17-22-37(3)4)26-11-13-27(14-12-26)33(40)39-20-9-8-10-21-39/h11-16,23-24H,5-10,17-22,25H2,1-4H3,(H,35,36).

What are the key properties of N-butyl-2-[2-(dimethylamino)ethylimino]-8-[4-(piperidine-1-carbonyl)phenyl]-N-propyl-1,3-dihydro-1-benzazepine-4-carboxamide?

N-butyl-2-[2-(dimethylamino)ethylimino]-8-[4-(piperidine-1-carbonyl)phenyl]-N-propyl-1,3-dihydro-1-benzazepine-4-carboxamide has a molecular weight of 557.78 g/mol, XLogP of 6.18, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[2-(dimethylamino)ethylimino]-8-[4-(piperidine-1-carbonyl)phenyl]-N-propyl-1,3-dihydro-1-benzazepine-4-carboxamide is sourced from PubChem (CID 164843624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).