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

C31H36ClN3O2 — CID 16990522

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

3-chloro-N-[5-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16990522) has the molecular formula C31H36ClN3O2 and a molecular weight of 518.10 g/mol. Its IUPAC name is 3-chloro-N-[5-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[5-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16990522
• Molecular Formula: C31H36ClN3O2
• Molecular Weight: 518.10 g/mol
• Exact Mass: 517.25
• IUPAC Name: 3-chloro-N-[5-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: Cc1cc(C)cc(OCCCCn2c(CCCCCNC(=O)c3cccc(Cl)c3)nc3ccccc32)c1
• InChI: InChI=1S/C31H36ClN3O2/c1-23-19-24(2)21-27(20-23)37-18-9-8-17-35-29-14-6-5-13-28(29)34-30(35)15-4-3-7-16-33-31(36)25-11-10-12-26(32)22-25/h5-6,10-14,19-22H,3-4,7-9,15-18H2,1-2H3,(H,33,36)
• InChIKey: DWVFTSNVYLSDST-UHFFFAOYSA-N
• XLogP: 7.31
• 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	518.10
LogP ≤ 5	7.31
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 3-chloro-N-[5-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 3-chloro-N-[5-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide (CID 16990522) is 3-chloro-N-[5-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide.

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

The canonical SMILES for 3-chloro-N-[5-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide is Cc1cc(C)cc(OCCCCn2c(CCCCCNC(=O)c3cccc(Cl)c3)nc3ccccc32)c1.

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

The InChIKey is DWVFTSNVYLSDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O2/c1-23-19-24(2)21-27(20-23)37-18-9-8-17-35-29-14-6-5-13-28(29)34-30(35)15-4-3-7-16-33-31(36)25-11-10-12-26(32)22-25/h5-6,10-14,19-22H,3-4,7-9,15-18H2,1-2H3,(H,33,36).

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

3-chloro-N-[5-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 518.10 g/mol, XLogP of 7.31, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[5-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16990522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).