(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-N-(4-propylphenyl)piperidine-3-carboxamide

C26H34N4O — CID 124822331

About (3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-N-(4-propylphenyl)piperidine-3-carboxamide

(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-N-(4-propylphenyl)piperidine-3-carboxamide (PubChem CID 124822331) has the molecular formula C26H34N4O and a molecular weight of 418.59 g/mol. Its IUPAC name is (3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-N-(4-propylphenyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-N-(4-propylphenyl)piperidine-3-carboxamide
• PubChem CID: 124822331
• Molecular Formula: C26H34N4O
• Molecular Weight: 418.59 g/mol
• Exact Mass: 418.27
• IUPAC Name: (3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-N-(4-propylphenyl)piperidine-3-carboxamide
• SMILES: CCCc1ccc(NC(=O)[C@H]2CCCN(Cc3nc4ccccc4n3C(C)C)C2)cc1
• InChI: InChI=1S/C26H34N4O/c1-4-8-20-12-14-22(15-13-20)27-26(31)21-9-7-16-29(17-21)18-25-28-23-10-5-6-11-24(23)30(25)19(2)3/h5-6,10-15,19,21H,4,7-9,16-18H2,1-3H3,(H,27,31)/t21-/m0/s1
• InChIKey: QVNOQCJPDGOHOC-NRFANRHFSA-N
• XLogP: 5.42
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.59
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-N-(4-propylphenyl)piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-N-(4-propylphenyl)piperidine-3-carboxamide (CID 124822331) is (3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-N-(4-propylphenyl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-N-(4-propylphenyl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-N-(4-propylphenyl)piperidine-3-carboxamide is CCCc1ccc(NC(=O)[C@H]2CCCN(Cc3nc4ccccc4n3C(C)C)C2)cc1.

What is the InChIKey of (3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-N-(4-propylphenyl)piperidine-3-carboxamide?

The InChIKey is QVNOQCJPDGOHOC-NRFANRHFSA-N. The full InChI is InChI=1S/C26H34N4O/c1-4-8-20-12-14-22(15-13-20)27-26(31)21-9-7-16-29(17-21)18-25-28-23-10-5-6-11-24(23)30(25)19(2)3/h5-6,10-15,19,21H,4,7-9,16-18H2,1-3H3,(H,27,31)/t21-/m0/s1.

What are the key properties of (3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-N-(4-propylphenyl)piperidine-3-carboxamide?

(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-N-(4-propylphenyl)piperidine-3-carboxamide has a molecular weight of 418.59 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-N-(4-propylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 124822331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).