N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide

C27H39N3O — CID 71693067

About N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide

N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide (PubChem CID 71693067) has the molecular formula C27H39N3O and a molecular weight of 421.63 g/mol. Its IUPAC name is N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide
• PubChem CID: 71693067
• Molecular Formula: C27H39N3O
• Molecular Weight: 421.63 g/mol
• Exact Mass: 421.31
• IUPAC Name: N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide
• SMILES: CC1=C[C@@H](CNC(=O)C2CCCCC2)[C@H](C(C)C)C[C@H]1Cc1nc2ccccc2n1C
• InChI: InChI=1S/C27H39N3O/c1-18(2)23-15-21(16-26-29-24-12-8-9-13-25(24)30(26)4)19(3)14-22(23)17-28-27(31)20-10-6-5-7-11-20/h8-9,12-14,18,20-23H,5-7,10-11,15-17H2,1-4H3,(H,28,31)/t21-,22-,23-/m0/s1
• InChIKey: CKUWXHPABRINRZ-VABKMULXSA-N
• XLogP: 5.67
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.63
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
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-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide?

The IUPAC name of N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide (CID 71693067) is N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide?

The canonical SMILES for N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide is CC1=C[C@@H](CNC(=O)C2CCCCC2)[C@H](C(C)C)C[C@H]1Cc1nc2ccccc2n1C.

What is the InChIKey of N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide?

The InChIKey is CKUWXHPABRINRZ-VABKMULXSA-N. The full InChI is InChI=1S/C27H39N3O/c1-18(2)23-15-21(16-26-29-24-12-8-9-13-25(24)30(26)4)19(3)14-22(23)17-28-27(31)20-10-6-5-7-11-20/h8-9,12-14,18,20-23H,5-7,10-11,15-17H2,1-4H3,(H,28,31)/t21-,22-,23-/m0/s1.

What are the key properties of N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide?

N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide has a molecular weight of 421.63 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,4S,6S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 71693067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).