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

C30H31N3O3 — CID 42727703

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

(E)-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 42727703) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is (E)-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide
• PubChem CID: 42727703
• Molecular Formula: C30H31N3O3
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.24
• IUPAC Name: (E)-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide
• SMILES: COCCCN(C(=O)/C=C/c1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1
• InChI: InChI=1S/C30H31N3O3/c1-22-14-17-25(18-15-22)33-29(31-27-13-8-7-12-26(27)30(33)35)23(2)32(20-9-21-36-3)28(34)19-16-24-10-5-4-6-11-24/h4-8,10-19,23H,9,20-21H2,1-3H3/b19-16+
• InChIKey: WITALWRLGPSMFK-KNTRCKAVSA-N
• XLogP: 5.33
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (E)-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide (CID 42727703) is (E)-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide.

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

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

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

The InChIKey is WITALWRLGPSMFK-KNTRCKAVSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-22-14-17-25(18-15-22)33-29(31-27-13-8-7-12-26(27)30(33)35)23(2)32(20-9-21-36-3)28(34)19-16-24-10-5-4-6-11-24/h4-8,10-19,23H,9,20-21H2,1-3H3/b19-16+.

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

(E)-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 481.60 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 42727703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).