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

C31H35N3O3 — CID 16985080

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

N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide (PubChem CID 16985080) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide
• PubChem CID: 16985080
• Molecular Formula: C31H35N3O3
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.27
• IUPAC Name: N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide
• SMILES: C=CCc1ccc(OCCn2c(CCCNC(=O)Cc3ccccc3C)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C31H35N3O3/c1-4-10-24-16-17-28(29(21-24)36-3)37-20-19-34-27-14-8-7-13-26(27)33-30(34)15-9-18-32-31(35)22-25-12-6-5-11-23(25)2/h4-8,11-14,16-17,21H,1,9-10,15,18-20,22H2,2-3H3,(H,32,35)
• InChIKey: WAZFKMMFBUDQDB-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	5.45
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-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide?

The IUPAC name of N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide (CID 16985080) is N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide.

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

The canonical SMILES for N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide is C=CCc1ccc(OCCn2c(CCCNC(=O)Cc3ccccc3C)nc3ccccc32)c(OC)c1.

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

The InChIKey is WAZFKMMFBUDQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-4-10-24-16-17-28(29(21-24)36-3)37-20-19-34-27-14-8-7-13-26(27)33-30(34)15-9-18-32-31(35)22-25-12-6-5-11-23(25)2/h4-8,11-14,16-17,21H,1,9-10,15,18-20,22H2,2-3H3,(H,32,35).

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

N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide has a molecular weight of 497.64 g/mol, XLogP of 5.45, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 16985080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).