2-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexane-1-carboxamide

C25H28ClN5O — CID 75401240

About 2-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexane-1-carboxamide

2-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexane-1-carboxamide (PubChem CID 75401240) has the molecular formula C25H28ClN5O and a molecular weight of 449.99 g/mol. Its IUPAC name is 2-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 2-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexane-1-carboxamide
• PubChem CID: 75401240
• Molecular Formula: C25H28ClN5O
• Molecular Weight: 449.99 g/mol
• Exact Mass: 449.20
• IUPAC Name: 2-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexane-1-carboxamide
• SMILES: Cn1c(CCCNC(=O)C2CCCCC2c2nc3ccc(Cl)cc3[nH]2)nc2ccccc21
• InChI: InChI=1S/C25H28ClN5O/c1-31-22-10-5-4-9-20(22)28-23(31)11-6-14-27-25(32)18-8-3-2-7-17(18)24-29-19-13-12-16(26)15-21(19)30-24/h4-5,9-10,12-13,15,17-18H,2-3,6-8,11,14H2,1H3,(H,27,32)(H,29,30)
• InChIKey: DQIFFQDMQUHKMD-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.99
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexane-1-carboxamide?

The IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexane-1-carboxamide (CID 75401240) is 2-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 2-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexane-1-carboxamide?

The canonical SMILES for 2-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexane-1-carboxamide is Cn1c(CCCNC(=O)C2CCCCC2c2nc3ccc(Cl)cc3[nH]2)nc2ccccc21.

What is the InChIKey of 2-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexane-1-carboxamide?

The InChIKey is DQIFFQDMQUHKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O/c1-31-22-10-5-4-9-20(22)28-23(31)11-6-14-27-25(32)18-8-3-2-7-17(18)24-29-19-13-12-16(26)15-21(19)30-24/h4-5,9-10,12-13,15,17-18H,2-3,6-8,11,14H2,1H3,(H,27,32)(H,29,30).

What are the key properties of 2-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexane-1-carboxamide?

2-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexane-1-carboxamide has a molecular weight of 449.99 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 75401240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).