N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide

C30H39N3O3 — CID 16989220

About N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide

N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide (PubChem CID 16989220) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide
• PubChem CID: 16989220
• Molecular Formula: C30H39N3O3
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.30
• IUPAC Name: N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide
• SMILES: C=CCc1ccc(OCCCCn2c(CCCCCNC(=O)C3CC3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C30H39N3O3/c1-3-11-23-15-18-27(28(22-23)35-2)36-21-10-9-20-33-26-13-7-6-12-25(26)32-29(33)14-5-4-8-19-31-30(34)24-16-17-24/h3,6-7,12-13,15,18,22,24H,1,4-5,8-11,14,16-17,19-21H2,2H3,(H,31,34)
• InChIKey: DLHVADPXNVCRNT-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	5.87
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-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide (CID 16989220) is N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide is C=CCc1ccc(OCCCCn2c(CCCCCNC(=O)C3CC3)nc3ccccc32)c(OC)c1.

What is the InChIKey of N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide?

The InChIKey is DLHVADPXNVCRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-3-11-23-15-18-27(28(22-23)35-2)36-21-10-9-20-33-26-13-7-6-12-25(26)32-29(33)14-5-4-8-19-31-30(34)24-16-17-24/h3,6-7,12-13,15,18,22,24H,1,4-5,8-11,14,16-17,19-21H2,2H3,(H,31,34).

What are the key properties of N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide?

N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide has a molecular weight of 489.66 g/mol, XLogP of 5.87, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide is sourced from PubChem (CID 16989220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).