1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(3-methylphenyl)ethyl]piperidine-4-carboxamide

C29H31BrN4O — CID 124811516

About 1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(3-methylphenyl)ethyl]piperidine-4-carboxamide

1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(3-methylphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 124811516) has the molecular formula C29H31BrN4O and a molecular weight of 531.50 g/mol. Its IUPAC name is 1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(3-methylphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(3-methylphenyl)ethyl]piperidine-4-carboxamide
• PubChem CID: 124811516
• Molecular Formula: C29H31BrN4O
• Molecular Weight: 531.50 g/mol
• Exact Mass: 530.17
• IUPAC Name: 1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(3-methylphenyl)ethyl]piperidine-4-carboxamide
• SMILES: Cc1cccc(CCNC(=O)C2CCN(Cc3nc4ccccc4n3-c3ccc(Br)cc3)CC2)c1
• InChI: InChI=1S/C29H31BrN4O/c1-21-5-4-6-22(19-21)13-16-31-29(35)23-14-17-33(18-15-23)20-28-32-26-7-2-3-8-27(26)34(28)25-11-9-24(30)10-12-25/h2-12,19,23H,13-18,20H2,1H3,(H,31,35)
• InChIKey: BKXBOLJDVDIROA-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.50
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(3-methylphenyl)ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(3-methylphenyl)ethyl]piperidine-4-carboxamide (CID 124811516) is 1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(3-methylphenyl)ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(3-methylphenyl)ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(3-methylphenyl)ethyl]piperidine-4-carboxamide is Cc1cccc(CCNC(=O)C2CCN(Cc3nc4ccccc4n3-c3ccc(Br)cc3)CC2)c1.

What is the InChIKey of 1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(3-methylphenyl)ethyl]piperidine-4-carboxamide?

The InChIKey is BKXBOLJDVDIROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN4O/c1-21-5-4-6-22(19-21)13-16-31-29(35)23-14-17-33(18-15-23)20-28-32-26-7-2-3-8-27(26)34(28)25-11-9-24(30)10-12-25/h2-12,19,23H,13-18,20H2,1H3,(H,31,35).

What are the key properties of 1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(3-methylphenyl)ethyl]piperidine-4-carboxamide?

1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(3-methylphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 531.50 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]-N-[2-(3-methylphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 124811516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).