(Z)-3-phenyl-N-[1-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide

C31H35N3O2 — CID 16970387

About (Z)-3-phenyl-N-[1-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide

(Z)-3-phenyl-N-[1-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide (PubChem CID 16970387) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is (Z)-3-phenyl-N-[1-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-phenyl-N-[1-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide
• PubChem CID: 16970387
• Molecular Formula: C31H35N3O2
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.27
• IUPAC Name: (Z)-3-phenyl-N-[1-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide
• SMILES: CC(C)c1ccc(OCCCCn2c(C(C)NC(=O)/C=C\c3ccccc3)nc3ccccc32)cc1
• InChI: InChI=1S/C31H35N3O2/c1-23(2)26-16-18-27(19-17-26)36-22-10-9-21-34-29-14-8-7-13-28(29)33-31(34)24(3)32-30(35)20-15-25-11-5-4-6-12-25/h4-8,11-20,23-24H,9-10,21-22H2,1-3H3,(H,32,35)/b20-15-
• InChIKey: VMIDTOUWAMMGEE-HKWRFOASSA-N
• XLogP: 6.91
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-phenyl-N-[1-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide?

The IUPAC name of (Z)-3-phenyl-N-[1-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide (CID 16970387) is (Z)-3-phenyl-N-[1-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide.

What is the SMILES notation for (Z)-3-phenyl-N-[1-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide?

The canonical SMILES for (Z)-3-phenyl-N-[1-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide is CC(C)c1ccc(OCCCCn2c(C(C)NC(=O)/C=C\c3ccccc3)nc3ccccc32)cc1.

What is the InChIKey of (Z)-3-phenyl-N-[1-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide?

The InChIKey is VMIDTOUWAMMGEE-HKWRFOASSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-23(2)26-16-18-27(19-17-26)36-22-10-9-21-34-29-14-8-7-13-28(29)33-31(34)24(3)32-30(35)20-15-25-11-5-4-6-12-25/h4-8,11-20,23-24H,9-10,21-22H2,1-3H3,(H,32,35)/b20-15-.

What are the key properties of (Z)-3-phenyl-N-[1-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide?

(Z)-3-phenyl-N-[1-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide has a molecular weight of 481.64 g/mol, XLogP of 6.91, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-phenyl-N-[1-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 16970387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).