1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-propan-2-ylpiperidine-4-carboxamide

C27H35BrN4O — CID 124809772

About 1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-propan-2-ylpiperidine-4-carboxamide

1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-propan-2-ylpiperidine-4-carboxamide (PubChem CID 124809772) has the molecular formula C27H35BrN4O and a molecular weight of 511.51 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-propan-2-ylpiperidine-4-carboxamide
• PubChem CID: 124809772
• Molecular Formula: C27H35BrN4O
• Molecular Weight: 511.51 g/mol
• Exact Mass: 510.20
• IUPAC Name: 1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-propan-2-ylpiperidine-4-carboxamide
• SMILES: CCCCN(C(=O)C1CCN(Cc2nc3ccccc3n2-c2cccc(Br)c2)CC1)C(C)C
• InChI: InChI=1S/C27H35BrN4O/c1-4-5-15-31(20(2)3)27(33)21-13-16-30(17-14-21)19-26-29-24-11-6-7-12-25(24)32(26)23-10-8-9-22(28)18-23/h6-12,18,20-21H,4-5,13-17,19H2,1-3H3
• InChIKey: XZCXQHGUEFDZTP-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.51
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-propan-2-ylpiperidine-4-carboxamide?

The IUPAC name of 1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-propan-2-ylpiperidine-4-carboxamide (CID 124809772) is 1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-propan-2-ylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-propan-2-ylpiperidine-4-carboxamide?

The canonical SMILES for 1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-propan-2-ylpiperidine-4-carboxamide is CCCCN(C(=O)C1CCN(Cc2nc3ccccc3n2-c2cccc(Br)c2)CC1)C(C)C.

What is the InChIKey of 1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-propan-2-ylpiperidine-4-carboxamide?

The InChIKey is XZCXQHGUEFDZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrN4O/c1-4-5-15-31(20(2)3)27(33)21-13-16-30(17-14-21)19-26-29-24-11-6-7-12-25(24)32(26)23-10-8-9-22(28)18-23/h6-12,18,20-21H,4-5,13-17,19H2,1-3H3.

What are the key properties of 1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-propan-2-ylpiperidine-4-carboxamide?

1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 511.51 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3-bromophenyl)benzimidazol-2-yl]methyl]-N-butyl-N-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 124809772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).