(E)-N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide

C31H33N3O3 — CID 6298268

About (E)-N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide

(E)-N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 6298268) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is (E)-N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide
• PubChem CID: 6298268
• Molecular Formula: C31H33N3O3
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.25
• IUPAC Name: (E)-N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide
• SMILES: CCCCN(C(=O)/C=C/c1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1
• InChI: InChI=1S/C31H33N3O3/c1-4-6-22-33(29(35)21-16-24-12-8-7-9-13-24)23(3)30-32-28-15-11-10-14-27(28)31(36)34(30)25-17-19-26(20-18-25)37-5-2/h7-21,23H,4-6,22H2,1-3H3/b21-16+
• InChIKey: KMWGBVVNHBWLDW-LTGZKZEYSA-N
• XLogP: 6.19
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide (CID 6298268) is (E)-N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide is CCCCN(C(=O)/C=C/c1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1.

What is the InChIKey of (E)-N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide?

The InChIKey is KMWGBVVNHBWLDW-LTGZKZEYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-4-6-22-33(29(35)21-16-24-12-8-7-9-13-24)23(3)30-32-28-15-11-10-14-27(28)31(36)34(30)25-17-19-26(20-18-25)37-5-2/h7-21,23H,4-6,22H2,1-3H3/b21-16+.

What are the key properties of (E)-N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide?

(E)-N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 495.62 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 6298268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).