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

C29H30N4O5 — CID 50762495

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

2-[4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide (PubChem CID 50762495) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide
• PubChem CID: 50762495
• Molecular Formula: C29H30N4O5
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.22
• IUPAC Name: 2-[4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide
• SMILES: COc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(CC(=O)NCC(C)C)cc3)c(=O)c3ccccc32)c1
• InChI: InChI=1S/C29H30N4O5/c1-19(2)17-30-26(34)15-20-11-13-22(14-12-20)33-28(36)24-9-4-5-10-25(24)32(29(33)37)18-27(35)31-21-7-6-8-23(16-21)38-3/h4-14,16,19H,15,17-18H2,1-3H3,(H,30,34)(H,31,35)
• InChIKey: GHAJURFXVYUSPJ-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 111.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide (CID 50762495) is 2-[4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide.

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

The canonical SMILES for 2-[4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide is COc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(CC(=O)NCC(C)C)cc3)c(=O)c3ccccc32)c1.

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

The InChIKey is GHAJURFXVYUSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-19(2)17-30-26(34)15-20-11-13-22(14-12-20)33-28(36)24-9-4-5-10-25(24)32(29(33)37)18-27(35)31-21-7-6-8-23(16-21)38-3/h4-14,16,19H,15,17-18H2,1-3H3,(H,30,34)(H,31,35).

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

2-[4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide has a molecular weight of 514.58 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 50762495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).