2-ethyl-N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide

C26H39N3O — CID 78150110

About 2-ethyl-N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide

2-ethyl-N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide (PubChem CID 78150110) has the molecular formula C26H39N3O and a molecular weight of 409.62 g/mol. Its IUPAC name is 2-ethyl-N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide.

Molecular Properties

• Compound Name: 2-ethyl-N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide
• PubChem CID: 78150110
• Molecular Formula: C26H39N3O
• Molecular Weight: 409.62 g/mol
• Exact Mass: 409.31
• IUPAC Name: 2-ethyl-N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide
• SMILES: CCC(CC)C(=O)NCC1C=C(C)C(Cc2nc3ccccc3n2C)CC1C(C)C
• InChI: InChI=1S/C26H39N3O/c1-7-19(8-2)26(30)27-16-21-13-18(5)20(14-22(21)17(3)4)15-25-28-23-11-9-10-12-24(23)29(25)6/h9-13,17,19-22H,7-8,14-16H2,1-6H3,(H,27,30)
• InChIKey: UMNZEXQWGGNIOP-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.62
LogP ≤ 5	5.52
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 2-ethyl-N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide?

The IUPAC name of 2-ethyl-N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide (CID 78150110) is 2-ethyl-N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide.

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

The canonical SMILES for 2-ethyl-N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide is CCC(CC)C(=O)NCC1C=C(C)C(Cc2nc3ccccc3n2C)CC1C(C)C.

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

The InChIKey is UMNZEXQWGGNIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O/c1-7-19(8-2)26(30)27-16-21-13-18(5)20(14-22(21)17(3)4)15-25-28-23-11-9-10-12-24(23)29(25)6/h9-13,17,19-22H,7-8,14-16H2,1-6H3,(H,27,30).

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

2-ethyl-N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide has a molecular weight of 409.62 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide is sourced from PubChem (CID 78150110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).