2-chloro-N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide

C30H33Cl2N3O2 — CID 16989875

About 2-chloro-N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide

2-chloro-N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16989875) has the molecular formula C30H33Cl2N3O2 and a molecular weight of 538.52 g/mol. Its IUPAC name is 2-chloro-N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16989875
• Molecular Formula: C30H33Cl2N3O2
• Molecular Weight: 538.52 g/mol
• Exact Mass: 537.19
• IUPAC Name: 2-chloro-N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: Cc1cc(OCCCCn2c(CCCCCNC(=O)c3ccccc3Cl)nc3ccccc32)ccc1Cl
• InChI: InChI=1S/C30H33Cl2N3O2/c1-22-21-23(16-17-25(22)31)37-20-10-9-19-35-28-14-7-6-13-27(28)34-29(35)15-3-2-8-18-33-30(36)24-11-4-5-12-26(24)32/h4-7,11-14,16-17,21H,2-3,8-10,15,18-20H2,1H3,(H,33,36)
• InChIKey: MDDJGIZTWMGDNH-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.52
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
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-chloro-N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 2-chloro-N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide (CID 16989875) is 2-chloro-N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide.

What is the SMILES notation for 2-chloro-N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide?

The canonical SMILES for 2-chloro-N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide is Cc1cc(OCCCCn2c(CCCCCNC(=O)c3ccccc3Cl)nc3ccccc32)ccc1Cl.

What is the InChIKey of 2-chloro-N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide?

The InChIKey is MDDJGIZTWMGDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N3O2/c1-22-21-23(16-17-25(22)31)37-20-10-9-19-35-28-14-7-6-13-27(28)34-29(35)15-3-2-8-18-33-30(36)24-11-4-5-12-26(24)32/h4-7,11-14,16-17,21H,2-3,8-10,15,18-20H2,1H3,(H,33,36).

What are the key properties of 2-chloro-N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide?

2-chloro-N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 538.52 g/mol, XLogP of 7.65, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16989875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).