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

C29H37N3O3 — CID 16992298

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

N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide (PubChem CID 16992298) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide
• PubChem CID: 16992298
• Molecular Formula: C29H37N3O3
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.28
• IUPAC Name: N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide
• SMILES: C=CCc1ccc(OCCCCn2c(CCCCCNC(=O)C=C)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C29H37N3O3/c1-4-13-23-17-18-26(27(22-23)34-3)35-21-12-11-20-32-25-15-9-8-14-24(25)31-28(32)16-7-6-10-19-30-29(33)5-2/h4-5,8-9,14-15,17-18,22H,1-2,6-7,10-13,16,19-21H2,3H3,(H,30,33)
• InChIKey: UPYKJPUMZKVEAI-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	5.65
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'}, {'alert_name': 'Michael_acceptor_1', '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]prop-2-enamide?

The IUPAC name of N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide (CID 16992298) is N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide.

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

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

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

The InChIKey is UPYKJPUMZKVEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-4-13-23-17-18-26(27(22-23)34-3)35-21-12-11-20-32-25-15-9-8-14-24(25)31-28(32)16-7-6-10-19-30-29(33)5-2/h4-5,8-9,14-15,17-18,22H,1-2,6-7,10-13,16,19-21H2,3H3,(H,30,33).

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

N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide has a molecular weight of 475.63 g/mol, XLogP of 5.65, 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]prop-2-enamide is sourced from PubChem (CID 16992298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).