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

C32H38ClN3O4 — CID 16990979

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

N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide (PubChem CID 16990979) has the molecular formula C32H38ClN3O4 and a molecular weight of 564.13 g/mol. Its IUPAC name is N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide
• PubChem CID: 16990979
• Molecular Formula: C32H38ClN3O4
• Molecular Weight: 564.13 g/mol
• Exact Mass: 563.26
• IUPAC Name: N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NCCCCCc2nc3ccccc3n2CCCOc2cc(C)c(Cl)c(C)c2)cc1OC
• InChI: InChI=1S/C32H38ClN3O4/c1-22-19-25(20-23(2)31(22)33)40-18-10-17-36-27-12-8-7-11-26(27)35-30(36)13-6-5-9-16-34-32(37)24-14-15-28(38-3)29(21-24)39-4/h7-8,11-12,14-15,19-21H,5-6,9-10,13,16-18H2,1-4H3,(H,34,37)
• InChIKey: ZXFASCIUKVPBSE-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.13
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide (CID 16990979) is N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide.

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

The canonical SMILES for N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCCCCc2nc3ccccc3n2CCCOc2cc(C)c(Cl)c(C)c2)cc1OC.

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

The InChIKey is ZXFASCIUKVPBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O4/c1-22-19-25(20-23(2)31(22)33)40-18-10-17-36-27-12-8-7-11-26(27)35-30(36)13-6-5-9-16-34-32(37)24-14-15-28(38-3)29(21-24)39-4/h7-8,11-12,14-15,19-21H,5-6,9-10,13,16-18H2,1-4H3,(H,34,37).

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

N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide has a molecular weight of 564.13 g/mol, XLogP of 6.94, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 16990979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).