N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide

C31H35N3O3 — CID 16967862

About N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide

N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide (PubChem CID 16967862) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide
• PubChem CID: 16967862
• Molecular Formula: C31H35N3O3
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.27
• IUPAC Name: N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide
• SMILES: C=CCc1ccc(OCCCn2c(C(C)NC(=O)c3ccc(C)cc3C)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C31H35N3O3/c1-6-10-24-14-16-28(29(20-24)36-5)37-18-9-17-34-27-12-8-7-11-26(27)33-30(34)23(4)32-31(35)25-15-13-21(2)19-22(25)3/h6-8,11-16,19-20,23H,1,9-10,17-18H2,2-5H3,(H,32,35)
• InChIKey: NBKWWRAJSLVWMD-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide?

The IUPAC name of N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide (CID 16967862) is N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide.

What is the SMILES notation for N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide?

The canonical SMILES for N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide is C=CCc1ccc(OCCCn2c(C(C)NC(=O)c3ccc(C)cc3C)nc3ccccc32)c(OC)c1.

What is the InChIKey of N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide?

The InChIKey is NBKWWRAJSLVWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-6-10-24-14-16-28(29(20-24)36-5)37-18-9-17-34-27-12-8-7-11-26(27)33-30(34)23(4)32-31(35)25-15-13-21(2)19-22(25)3/h6-8,11-16,19-20,23H,1,9-10,17-18H2,2-5H3,(H,32,35).

What are the key properties of N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide?

N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide has a molecular weight of 497.64 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 16967862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).