N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide

C27H35Cl2N3O — CID 43917693

About N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 43917693) has the molecular formula C27H35Cl2N3O and a molecular weight of 488.50 g/mol. Its IUPAC name is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
• PubChem CID: 43917693
• Molecular Formula: C27H35Cl2N3O
• Molecular Weight: 488.50 g/mol
• Exact Mass: 487.22
• IUPAC Name: N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
• SMILES: O=C(NCc1ccc(CN2CCCCCC2)cc1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1
• InChI: InChI=1S/C27H35Cl2N3O/c28-25-10-9-24(26(29)17-25)20-32-15-11-23(12-16-32)27(33)30-18-21-5-7-22(8-6-21)19-31-13-3-1-2-4-14-31/h5-10,17,23H,1-4,11-16,18-20H2,(H,30,33)
• InChIKey: BRLRSZUPJTZFEA-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide?

The IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide (CID 43917693) is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide?

The canonical SMILES for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide is O=C(NCc1ccc(CN2CCCCCC2)cc1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1.

What is the InChIKey of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide?

The InChIKey is BRLRSZUPJTZFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2N3O/c28-25-10-9-24(26(29)17-25)20-32-15-11-23(12-16-32)27(33)30-18-21-5-7-22(8-6-21)19-31-13-3-1-2-4-14-31/h5-10,17,23H,1-4,11-16,18-20H2,(H,30,33).

What are the key properties of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide?

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 488.50 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 43917693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).