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

C31H35N3O3 — CID 16986052

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

N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide (PubChem CID 16986052) 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]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide
• PubChem CID: 16986052
• 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]-3-phenylpropanamide
• SMILES: C=CCc1ccc(OCCn2c(CCCNC(=O)CCc3ccccc3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C31H35N3O3/c1-3-10-25-16-18-28(29(23-25)36-2)37-22-21-34-27-14-8-7-13-26(27)33-30(34)15-9-20-32-31(35)19-17-24-11-5-4-6-12-24/h3-8,11-14,16,18,23H,1,9-10,15,17,19-22H2,2H3,(H,32,35)
• InChIKey: BIVYBJZUDSRIFR-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	5.53
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]-3-phenylpropanamide?

The IUPAC name of N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide (CID 16986052) is N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide.

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

The canonical SMILES for N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide is C=CCc1ccc(OCCn2c(CCCNC(=O)CCc3ccccc3)nc3ccccc32)c(OC)c1.

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

The InChIKey is BIVYBJZUDSRIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-3-10-25-16-18-28(29(23-25)36-2)37-22-21-34-27-14-8-7-13-26(27)33-30(34)15-9-20-32-31(35)19-17-24-11-5-4-6-12-24/h3-8,11-14,16,18,23H,1,9-10,15,17,19-22H2,2H3,(H,32,35).

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

N-[3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide has a molecular weight of 497.64 g/mol, XLogP of 5.53, 14 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]-3-phenylpropanamide is sourced from PubChem (CID 16986052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).