N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(pyridin-2-ylamino)piperidin-1-yl]propanamide

C30H36N8O — CID 91017359

About N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(pyridin-2-ylamino)piperidin-1-yl]propanamide

N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(pyridin-2-ylamino)piperidin-1-yl]propanamide (PubChem CID 91017359) has the molecular formula C30H36N8O and a molecular weight of 524.67 g/mol. Its IUPAC name is N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(pyridin-2-ylamino)piperidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(pyridin-2-ylamino)piperidin-1-yl]propanamide
• PubChem CID: 91017359
• Molecular Formula: C30H36N8O
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.30
• IUPAC Name: N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(pyridin-2-ylamino)piperidin-1-yl]propanamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(NC(=O)C(C)N4CCC(Nc5ccccn5)CC4)ccc3n2C)cc1
• InChI: InChI=1S/C30H36N8O/c1-20(38-17-14-23(15-18-38)34-27-5-3-4-16-33-27)30(39)35-24-11-12-26-25(19-24)36-28(37(26)2)13-8-21-6-9-22(10-7-21)29(31)32/h3-7,9-12,16,19-20,23H,8,13-15,17-18H2,1-2H3,(H3,31,32)(H,33,34)(H,35,39)
• InChIKey: NDWGJRLCKDQFRR-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 124.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(pyridin-2-ylamino)piperidin-1-yl]propanamide?

The IUPAC name of N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(pyridin-2-ylamino)piperidin-1-yl]propanamide (CID 91017359) is N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(pyridin-2-ylamino)piperidin-1-yl]propanamide.

What is the SMILES notation for N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(pyridin-2-ylamino)piperidin-1-yl]propanamide?

The canonical SMILES for N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(pyridin-2-ylamino)piperidin-1-yl]propanamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(NC(=O)C(C)N4CCC(Nc5ccccn5)CC4)ccc3n2C)cc1.

What is the InChIKey of N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(pyridin-2-ylamino)piperidin-1-yl]propanamide?

The InChIKey is NDWGJRLCKDQFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O/c1-20(38-17-14-23(15-18-38)34-27-5-3-4-16-33-27)30(39)35-24-11-12-26-25(19-24)36-28(37(26)2)13-8-21-6-9-22(10-7-21)29(31)32/h3-7,9-12,16,19-20,23H,8,13-15,17-18H2,1-2H3,(H3,31,32)(H,33,34)(H,35,39).

What are the key properties of N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(pyridin-2-ylamino)piperidin-1-yl]propanamide?

N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(pyridin-2-ylamino)piperidin-1-yl]propanamide has a molecular weight of 524.67 g/mol, XLogP of 3.94, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(pyridin-2-ylamino)piperidin-1-yl]propanamide is sourced from PubChem (CID 91017359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).