3-(1-benzyl-2H-pyridin-4-yl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-methylpropanamide

C33H36N6O — CID 139949521

About 3-(1-benzyl-2H-pyridin-4-yl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-methylpropanamide

3-(1-benzyl-2H-pyridin-4-yl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-methylpropanamide (PubChem CID 139949521) has the molecular formula C33H36N6O and a molecular weight of 532.69 g/mol. Its IUPAC name is 3-(1-benzyl-2H-pyridin-4-yl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-(1-benzyl-2H-pyridin-4-yl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-methylpropanamide
• PubChem CID: 139949521
• Molecular Formula: C33H36N6O
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.30
• IUPAC Name: 3-(1-benzyl-2H-pyridin-4-yl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-methylpropanamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(N(C)C(=O)CCC4=CCN(Cc5ccccc5)C=C4)ccc3n2C)cc1
• InChI: InChI=1S/C33H36N6O/c1-37(32(40)17-11-25-18-20-39(21-19-25)23-26-6-4-3-5-7-26)28-14-15-30-29(22-28)36-31(38(30)2)16-10-24-8-12-27(13-9-24)33(34)35/h3-9,12-15,18-20,22H,10-11,16-17,21,23H2,1-2H3,(H3,34,35)
• InChIKey: QTDNKMBTOCWMKI-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 91.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 3-(1-benzyl-2H-pyridin-4-yl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-methylpropanamide?

The IUPAC name of 3-(1-benzyl-2H-pyridin-4-yl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-methylpropanamide (CID 139949521) is 3-(1-benzyl-2H-pyridin-4-yl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-methylpropanamide.

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

The canonical SMILES for 3-(1-benzyl-2H-pyridin-4-yl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-methylpropanamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(N(C)C(=O)CCC4=CCN(Cc5ccccc5)C=C4)ccc3n2C)cc1.

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

The InChIKey is QTDNKMBTOCWMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O/c1-37(32(40)17-11-25-18-20-39(21-19-25)23-26-6-4-3-5-7-26)28-14-15-30-29(22-28)36-31(38(30)2)16-10-24-8-12-27(13-9-24)33(34)35/h3-9,12-15,18-20,22H,10-11,16-17,21,23H2,1-2H3,(H3,34,35).

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

3-(1-benzyl-2H-pyridin-4-yl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-methylpropanamide has a molecular weight of 532.69 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzyl-2H-pyridin-4-yl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-methylpropanamide is sourced from PubChem (CID 139949521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).