N-benzyl-3-(4-benzylcyclohexyl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]propanamide

C40H45N5O — CID 10121698

About N-benzyl-3-(4-benzylcyclohexyl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]propanamide

N-benzyl-3-(4-benzylcyclohexyl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]propanamide (PubChem CID 10121698) has the molecular formula C40H45N5O and a molecular weight of 611.83 g/mol. Its IUPAC name is N-benzyl-3-(4-benzylcyclohexyl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]propanamide.

Molecular Properties

• Compound Name: N-benzyl-3-(4-benzylcyclohexyl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]propanamide
• PubChem CID: 10121698
• Molecular Formula: C40H45N5O
• Molecular Weight: 611.83 g/mol
• Exact Mass: 611.36
• IUPAC Name: N-benzyl-3-(4-benzylcyclohexyl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]propanamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(N(Cc4ccccc4)C(=O)CCC4CCC(Cc5ccccc5)CC4)ccc3n2C)cc1
• InChI: InChI=1S/C40H45N5O/c1-44-37-23-22-35(27-36(37)43-38(44)24-18-30-16-20-34(21-17-30)40(41)42)45(28-33-10-6-3-7-11-33)39(46)25-19-29-12-14-32(15-13-29)26-31-8-4-2-5-9-31/h2-11,16-17,20-23,27,29,32H,12-15,18-19,24-26,28H2,1H3,(H3,41,42)
• InChIKey: MJOAQVMAYRLTPW-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 88.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.83
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(4-benzylcyclohexyl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]propanamide?

The IUPAC name of N-benzyl-3-(4-benzylcyclohexyl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]propanamide (CID 10121698) is N-benzyl-3-(4-benzylcyclohexyl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]propanamide.

What is the SMILES notation for N-benzyl-3-(4-benzylcyclohexyl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]propanamide?

The canonical SMILES for N-benzyl-3-(4-benzylcyclohexyl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]propanamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(N(Cc4ccccc4)C(=O)CCC4CCC(Cc5ccccc5)CC4)ccc3n2C)cc1.

What is the InChIKey of N-benzyl-3-(4-benzylcyclohexyl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]propanamide?

The InChIKey is MJOAQVMAYRLTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N5O/c1-44-37-23-22-35(27-36(37)43-38(44)24-18-30-16-20-34(21-17-30)40(41)42)45(28-33-10-6-3-7-11-33)39(46)25-19-29-12-14-32(15-13-29)26-31-8-4-2-5-9-31/h2-11,16-17,20-23,27,29,32H,12-15,18-19,24-26,28H2,1H3,(H3,41,42).

What are the key properties of N-benzyl-3-(4-benzylcyclohexyl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]propanamide?

N-benzyl-3-(4-benzylcyclohexyl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]propanamide has a molecular weight of 611.83 g/mol, XLogP of 8.01, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-(4-benzylcyclohexyl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]propanamide is sourced from PubChem (CID 10121698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).