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

C28H30ClN3O3 — CID 16978147

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

N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide (PubChem CID 16978147) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
• PubChem CID: 16978147
• Molecular Formula: C28H30ClN3O3
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.20
• IUPAC Name: N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)NCCc2nc3ccccc3n2CCCOc2cc(C)c(Cl)c(C)c2)c1
• InChI: InChI=1S/C28H30ClN3O3/c1-19-16-23(17-20(2)27(19)29)35-15-7-14-32-25-11-5-4-10-24(25)31-26(32)12-13-30-28(33)21-8-6-9-22(18-21)34-3/h4-6,8-11,16-18H,7,12-15H2,1-3H3,(H,30,33)
• InChIKey: LPQNKJHKWYNLLP-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.02
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide?

The IUPAC name of N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide (CID 16978147) is N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide.

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

The canonical SMILES for N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide is COc1cccc(C(=O)NCCc2nc3ccccc3n2CCCOc2cc(C)c(Cl)c(C)c2)c1.

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

The InChIKey is LPQNKJHKWYNLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c1-19-16-23(17-20(2)27(19)29)35-15-7-14-32-25-11-5-4-10-24(25)31-26(32)12-13-30-28(33)21-8-6-9-22(18-21)34-3/h4-6,8-11,16-18H,7,12-15H2,1-3H3,(H,30,33).

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

N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide has a molecular weight of 492.02 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 16978147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).