2-[2-(4-carbamimidoylphenyl)ethyl]-N-[4-[(2,3-dichlorophenyl)carbamoylamino]piperidin-1-yl]-1-methylbenzimidazole-5-carboxamide

C30H32Cl2N8O2 — CID 22569920

About 2-[2-(4-carbamimidoylphenyl)ethyl]-N-[4-[(2,3-dichlorophenyl)carbamoylamino]piperidin-1-yl]-1-methylbenzimidazole-5-carboxamide

2-[2-(4-carbamimidoylphenyl)ethyl]-N-[4-[(2,3-dichlorophenyl)carbamoylamino]piperidin-1-yl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 22569920) has the molecular formula C30H32Cl2N8O2 and a molecular weight of 607.55 g/mol. Its IUPAC name is 2-[2-(4-carbamimidoylphenyl)ethyl]-N-[4-[(2,3-dichlorophenyl)carbamoylamino]piperidin-1-yl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(4-carbamimidoylphenyl)ethyl]-N-[4-[(2,3-dichlorophenyl)carbamoylamino]piperidin-1-yl]-1-methylbenzimidazole-5-carboxamide
• PubChem CID: 22569920
• Molecular Formula: C30H32Cl2N8O2
• Molecular Weight: 607.55 g/mol
• Exact Mass: 606.20
• IUPAC Name: 2-[2-(4-carbamimidoylphenyl)ethyl]-N-[4-[(2,3-dichlorophenyl)carbamoylamino]piperidin-1-yl]-1-methylbenzimidazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)NN4CCC(NC(=O)Nc5cccc(Cl)c5Cl)CC4)ccc3n2C)cc1
• InChI: InChI=1S/C30H32Cl2N8O2/c1-39-25-11-10-20(17-24(25)36-26(39)12-7-18-5-8-19(9-6-18)28(33)34)29(41)38-40-15-13-21(14-16-40)35-30(42)37-23-4-2-3-22(31)27(23)32/h2-6,8-11,17,21H,7,12-16H2,1H3,(H3,33,34)(H,38,41)(H2,35,37,42)
• InChIKey: DRHYVAUNAOGCLV-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 141.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.55
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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 2-[2-(4-carbamimidoylphenyl)ethyl]-N-[4-[(2,3-dichlorophenyl)carbamoylamino]piperidin-1-yl]-1-methylbenzimidazole-5-carboxamide?

The IUPAC name of 2-[2-(4-carbamimidoylphenyl)ethyl]-N-[4-[(2,3-dichlorophenyl)carbamoylamino]piperidin-1-yl]-1-methylbenzimidazole-5-carboxamide (CID 22569920) is 2-[2-(4-carbamimidoylphenyl)ethyl]-N-[4-[(2,3-dichlorophenyl)carbamoylamino]piperidin-1-yl]-1-methylbenzimidazole-5-carboxamide.

What is the SMILES notation for 2-[2-(4-carbamimidoylphenyl)ethyl]-N-[4-[(2,3-dichlorophenyl)carbamoylamino]piperidin-1-yl]-1-methylbenzimidazole-5-carboxamide?

The canonical SMILES for 2-[2-(4-carbamimidoylphenyl)ethyl]-N-[4-[(2,3-dichlorophenyl)carbamoylamino]piperidin-1-yl]-1-methylbenzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)NN4CCC(NC(=O)Nc5cccc(Cl)c5Cl)CC4)ccc3n2C)cc1.

What is the InChIKey of 2-[2-(4-carbamimidoylphenyl)ethyl]-N-[4-[(2,3-dichlorophenyl)carbamoylamino]piperidin-1-yl]-1-methylbenzimidazole-5-carboxamide?

The InChIKey is DRHYVAUNAOGCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N8O2/c1-39-25-11-10-20(17-24(25)36-26(39)12-7-18-5-8-19(9-6-18)28(33)34)29(41)38-40-15-13-21(14-16-40)35-30(42)37-23-4-2-3-22(31)27(23)32/h2-6,8-11,17,21H,7,12-16H2,1H3,(H3,33,34)(H,38,41)(H2,35,37,42).

What are the key properties of 2-[2-(4-carbamimidoylphenyl)ethyl]-N-[4-[(2,3-dichlorophenyl)carbamoylamino]piperidin-1-yl]-1-methylbenzimidazole-5-carboxamide?

2-[2-(4-carbamimidoylphenyl)ethyl]-N-[4-[(2,3-dichlorophenyl)carbamoylamino]piperidin-1-yl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 607.55 g/mol, XLogP of 4.88, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-carbamimidoylphenyl)ethyl]-N-[4-[(2,3-dichlorophenyl)carbamoylamino]piperidin-1-yl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 22569920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).