N-[(2-chlorophenyl)methyl]-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide

C29H29ClN4O5 — CID 22429763

About N-[(2-chlorophenyl)methyl]-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide

N-[(2-chlorophenyl)methyl]-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide (PubChem CID 22429763) has the molecular formula C29H29ClN4O5 and a molecular weight of 549.03 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
• PubChem CID: 22429763
• Molecular Formula: C29H29ClN4O5
• Molecular Weight: 549.03 g/mol
• Exact Mass: 548.18
• IUPAC Name: N-[(2-chlorophenyl)methyl]-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
• SMILES: CCOc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)cc1
• InChI: InChI=1S/C29H29ClN4O5/c1-2-39-22-15-13-21(14-16-22)32-27(36)19-34-25-11-6-4-9-23(25)28(37)33(29(34)38)17-7-12-26(35)31-18-20-8-3-5-10-24(20)30/h3-6,8-11,13-16H,2,7,12,17-19H2,1H3,(H,31,35)(H,32,36)
• InChIKey: XPUWRPIOJFSAFV-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 111.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.03
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2-chlorophenyl)methyl]-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide (CID 22429763) is N-[(2-chlorophenyl)methyl]-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide.

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

The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide is CCOc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)cc1.

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

The InChIKey is XPUWRPIOJFSAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O5/c1-2-39-22-15-13-21(14-16-22)32-27(36)19-34-25-11-6-4-9-23(25)28(37)33(29(34)38)17-7-12-26(35)31-18-20-8-3-5-10-24(20)30/h3-6,8-11,13-16H,2,7,12,17-19H2,1H3,(H,31,35)(H,32,36).

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

N-[(2-chlorophenyl)methyl]-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide has a molecular weight of 549.03 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide is sourced from PubChem (CID 22429763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).