4-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide

C30H36N4O4 — CID 22429951

About 4-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide

4-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 22429951) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is 4-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
• PubChem CID: 22429951
• Molecular Formula: C30H36N4O4
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.27
• IUPAC Name: 4-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
• SMILES: Cc1ccc(CNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)NCCC3=CCCCC3)c2=O)cc1
• InChI: InChI=1S/C30H36N4O4/c1-22-13-15-24(16-14-22)20-32-27(35)12-7-19-33-29(37)25-10-5-6-11-26(25)34(30(33)38)21-28(36)31-18-17-23-8-3-2-4-9-23/h5-6,8,10-11,13-16H,2-4,7,9,12,17-21H2,1H3,(H,31,36)(H,32,35)
• InChIKey: BGHHNRJPRSYAPK-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 102.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide?

The IUPAC name of 4-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide (CID 22429951) is 4-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide.

What is the SMILES notation for 4-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide?

The canonical SMILES for 4-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide is Cc1ccc(CNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)NCCC3=CCCCC3)c2=O)cc1.

What is the InChIKey of 4-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide?

The InChIKey is BGHHNRJPRSYAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-22-13-15-24(16-14-22)20-32-27(35)12-7-19-33-29(37)25-10-5-6-11-26(25)34(30(33)38)21-28(36)31-18-17-23-8-3-2-4-9-23/h5-6,8,10-11,13-16H,2-4,7,9,12,17-21H2,1H3,(H,31,36)(H,32,35).

What are the key properties of 4-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide?

4-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 516.64 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 22429951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).