(Z)-N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide

C31H35N3O2 — CID 16970360

About (Z)-N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide

(Z)-N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 16970360) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is (Z)-N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
• PubChem CID: 16970360
• Molecular Formula: C31H35N3O2
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.27
• IUPAC Name: (Z)-N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
• SMILES: CC(NC(=O)/C=C\c1ccccc1)c1nc2ccccc2n1CCCOc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C31H35N3O2/c1-23(32-29(35)20-15-24-11-6-5-7-12-24)30-33-27-13-8-9-14-28(27)34(30)21-10-22-36-26-18-16-25(17-19-26)31(2,3)4/h5-9,11-20,23H,10,21-22H2,1-4H3,(H,32,35)/b20-15-
• InChIKey: SDLCRXZCWFUNEI-HKWRFOASSA-N
• XLogP: 6.69
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	6.69
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)-N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?

The IUPAC name of (Z)-N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide (CID 16970360) is (Z)-N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (Z)-N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?

The canonical SMILES for (Z)-N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide is CC(NC(=O)/C=C\c1ccccc1)c1nc2ccccc2n1CCCOc1ccc(C(C)(C)C)cc1.

What is the InChIKey of (Z)-N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?

The InChIKey is SDLCRXZCWFUNEI-HKWRFOASSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-23(32-29(35)20-15-24-11-6-5-7-12-24)30-33-27-13-8-9-14-28(27)34(30)21-10-22-36-26-18-16-25(17-19-26)31(2,3)4/h5-9,11-20,23H,10,21-22H2,1-4H3,(H,32,35)/b20-15-.

What are the key properties of (Z)-N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?

(Z)-N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 481.64 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16970360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).