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

C40H45N3O3 — CID 16994404

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

N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide (PubChem CID 16994404) has the molecular formula C40H45N3O3 and a molecular weight of 615.82 g/mol. Its IUPAC name is N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide
• PubChem CID: 16994404
• Molecular Formula: C40H45N3O3
• Molecular Weight: 615.82 g/mol
• Exact Mass: 615.35
• IUPAC Name: N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide
• SMILES: C=CCc1ccc(OCCCCn2c(CCCCCNC(=O)Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C40H45N3O3/c1-3-14-31-22-25-37(38(29-31)45-2)46-28-13-12-27-43-36-18-10-9-17-35(36)42-39(43)19-8-5-11-26-41-40(44)30-32-20-23-34(24-21-32)33-15-6-4-7-16-33/h3-4,6-7,9-10,15-18,20-25,29H,1,5,8,11-14,19,26-28,30H2,2H3,(H,41,44)
• InChIKey: ATEHNLGIMDOUPI-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.82
LogP ≤ 5	8.37
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]-2-(4-phenylphenyl)acetamide?

The IUPAC name of N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide (CID 16994404) is N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide.

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

The canonical SMILES for N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide is C=CCc1ccc(OCCCCn2c(CCCCCNC(=O)Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)c(OC)c1.

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

The InChIKey is ATEHNLGIMDOUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N3O3/c1-3-14-31-22-25-37(38(29-31)45-2)46-28-13-12-27-43-36-18-10-9-17-35(36)42-39(43)19-8-5-11-26-41-40(44)30-32-20-23-34(24-21-32)33-15-6-4-7-16-33/h3-4,6-7,9-10,15-18,20-25,29H,1,5,8,11-14,19,26-28,30H2,2H3,(H,41,44).

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

N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide has a molecular weight of 615.82 g/mol, XLogP of 8.37, 18 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]-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 16994404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).