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

C30H34ClN3O4 — CID 16976975

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

N-[2-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide (PubChem CID 16976975) has the molecular formula C30H34ClN3O4 and a molecular weight of 536.07 g/mol. Its IUPAC name is N-[2-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide
• PubChem CID: 16976975
• Molecular Formula: C30H34ClN3O4
• Molecular Weight: 536.07 g/mol
• Exact Mass: 535.22
• IUPAC Name: N-[2-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NCCc2nc3ccccc3n2CCCCOc2cc(C)c(Cl)c(C)c2)cc1OC
• InChI: InChI=1S/C30H34ClN3O4/c1-20-17-23(18-21(2)29(20)31)38-16-8-7-15-34-25-10-6-5-9-24(25)33-28(34)13-14-32-30(35)22-11-12-26(36-3)27(19-22)37-4/h5-6,9-12,17-19H,7-8,13-16H2,1-4H3,(H,32,35)
• InChIKey: RIEYITIXLATFEO-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.07
LogP ≤ 5	6.16
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-[2-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[2-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide (CID 16976975) is N-[2-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide.

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

The canonical SMILES for N-[2-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCc2nc3ccccc3n2CCCCOc2cc(C)c(Cl)c(C)c2)cc1OC.

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

The InChIKey is RIEYITIXLATFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O4/c1-20-17-23(18-21(2)29(20)31)38-16-8-7-15-34-25-10-6-5-9-24(25)33-28(34)13-14-32-30(35)22-11-12-26(36-3)27(19-22)37-4/h5-6,9-12,17-19H,7-8,13-16H2,1-4H3,(H,32,35).

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

N-[2-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide has a molecular weight of 536.07 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 16976975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).