N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidine-4-carboxamide

C26H30N4O — CID 42512495

About N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidine-4-carboxamide

N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidine-4-carboxamide (PubChem CID 42512495) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 42512495
• Molecular Formula: C26H30N4O
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.24
• IUPAC Name: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidine-4-carboxamide
• SMILES: O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCN(C[C@H]2CC=CCC2)CC1
• InChI: InChI=1S/C26H30N4O/c31-26(21-14-16-30(17-15-21)18-19-6-2-1-3-7-19)27-22-12-10-20(11-13-22)25-28-23-8-4-5-9-24(23)29-25/h1-2,4-5,8-13,19,21H,3,6-7,14-18H2,(H,27,31)(H,28,29)/t19-/m0/s1
• InChIKey: MLBCRRGJFPBSNC-IBGZPJMESA-N
• XLogP: 5.24
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidine-4-carboxamide?

The IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidine-4-carboxamide (CID 42512495) is N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidine-4-carboxamide?

The canonical SMILES for N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidine-4-carboxamide is O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCN(C[C@H]2CC=CCC2)CC1.

What is the InChIKey of N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidine-4-carboxamide?

The InChIKey is MLBCRRGJFPBSNC-IBGZPJMESA-N. The full InChI is InChI=1S/C26H30N4O/c31-26(21-14-16-30(17-15-21)18-19-6-2-1-3-7-19)27-22-12-10-20(11-13-22)25-28-23-8-4-5-9-24(23)29-25/h1-2,4-5,8-13,19,21H,3,6-7,14-18H2,(H,27,31)(H,28,29)/t19-/m0/s1.

What are the key properties of N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidine-4-carboxamide?

N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidine-4-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 42512495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).