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

C32H37N3O3 — CID 16986077

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

N-[3-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide (PubChem CID 16986077) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[3-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide
• PubChem CID: 16986077
• Molecular Formula: C32H37N3O3
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.28
• IUPAC Name: N-[3-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide
• SMILES: C=CCc1ccc(OCCCn2c(CCCNC(=O)CCc3ccccc3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C32H37N3O3/c1-3-11-26-17-19-29(30(24-26)37-2)38-23-10-22-35-28-15-8-7-14-27(28)34-31(35)16-9-21-33-32(36)20-18-25-12-5-4-6-13-25/h3-8,12-15,17,19,24H,1,9-11,16,18,20-23H2,2H3,(H,33,36)
• InChIKey: GXKWVRJTDKCIBT-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	5.92
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-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide?

The IUPAC name of N-[3-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide (CID 16986077) is N-[3-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide.

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

The canonical SMILES for N-[3-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide is C=CCc1ccc(OCCCn2c(CCCNC(=O)CCc3ccccc3)nc3ccccc32)c(OC)c1.

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

The InChIKey is GXKWVRJTDKCIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-3-11-26-17-19-29(30(24-26)37-2)38-23-10-22-35-28-15-8-7-14-27(28)34-31(35)16-9-21-33-32(36)20-18-25-12-5-4-6-13-25/h3-8,12-15,17,19,24H,1,9-11,16,18,20-23H2,2H3,(H,33,36).

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

N-[3-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide has a molecular weight of 511.67 g/mol, XLogP of 5.92, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide is sourced from PubChem (CID 16986077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).