2-[4-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(3-methylbutyl)acetamide

C30H32N4O4 — CID 50763139

About 2-[4-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(3-methylbutyl)acetamide

2-[4-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(3-methylbutyl)acetamide (PubChem CID 50763139) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-[4-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(3-methylbutyl)acetamide
• PubChem CID: 50763139
• Molecular Formula: C30H32N4O4
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.24
• IUPAC Name: 2-[4-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(3-methylbutyl)acetamide
• SMILES: Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(CC(=O)NCCC(C)C)cc3)c(=O)c3ccccc32)cc1
• InChI: InChI=1S/C30H32N4O4/c1-20(2)16-17-31-27(35)18-22-10-14-24(15-11-22)34-29(37)25-6-4-5-7-26(25)33(30(34)38)19-28(36)32-23-12-8-21(3)9-13-23/h4-15,20H,16-19H2,1-3H3,(H,31,35)(H,32,36)
• InChIKey: LXAUEUMJFRXMRH-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 102.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(3-methylbutyl)acetamide?

The IUPAC name of 2-[4-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(3-methylbutyl)acetamide (CID 50763139) is 2-[4-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(3-methylbutyl)acetamide.

What is the SMILES notation for 2-[4-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(3-methylbutyl)acetamide?

The canonical SMILES for 2-[4-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(3-methylbutyl)acetamide is Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(CC(=O)NCCC(C)C)cc3)c(=O)c3ccccc32)cc1.

What is the InChIKey of 2-[4-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(3-methylbutyl)acetamide?

The InChIKey is LXAUEUMJFRXMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4/c1-20(2)16-17-31-27(35)18-22-10-14-24(15-11-22)34-29(37)25-6-4-5-7-26(25)33(30(34)38)19-28(36)32-23-12-8-21(3)9-13-23/h4-15,20H,16-19H2,1-3H3,(H,31,35)(H,32,36).

What are the key properties of 2-[4-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(3-methylbutyl)acetamide?

2-[4-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(3-methylbutyl)acetamide has a molecular weight of 512.61 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 50763139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).