2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-2-phenylacetamide

C31H34ClN3O3 — CID 42721528

About 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-2-phenylacetamide

2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-2-phenylacetamide (PubChem CID 42721528) has the molecular formula C31H34ClN3O3 and a molecular weight of 532.08 g/mol. Its IUPAC name is 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-2-phenylacetamide
• PubChem CID: 42721528
• Molecular Formula: C31H34ClN3O3
• Molecular Weight: 532.08 g/mol
• Exact Mass: 531.23
• IUPAC Name: 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-2-phenylacetamide
• SMILES: CCOc1ccc(-n2c(C(C)N(CCC(C)C)C(=O)C(Cl)c3ccccc3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C31H34ClN3O3/c1-5-38-25-17-15-24(16-18-25)35-29(33-27-14-10-9-13-26(27)30(35)36)22(4)34(20-19-21(2)3)31(37)28(32)23-11-7-6-8-12-23/h6-18,21-22,28H,5,19-20H2,1-4H3
• InChIKey: FNGGSZUUVYXMOY-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.08
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-2-phenylacetamide?

The IUPAC name of 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-2-phenylacetamide (CID 42721528) is 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-2-phenylacetamide.

What is the SMILES notation for 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-2-phenylacetamide?

The canonical SMILES for 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-2-phenylacetamide is CCOc1ccc(-n2c(C(C)N(CCC(C)C)C(=O)C(Cl)c3ccccc3)nc3ccccc3c2=O)cc1.

What is the InChIKey of 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-2-phenylacetamide?

The InChIKey is FNGGSZUUVYXMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O3/c1-5-38-25-17-15-24(16-18-25)35-29(33-27-14-10-9-13-26(27)30(35)36)22(4)34(20-19-21(2)3)31(37)28(32)23-11-7-6-8-12-23/h6-18,21-22,28H,5,19-20H2,1-4H3.

What are the key properties of 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-2-phenylacetamide?

2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-2-phenylacetamide has a molecular weight of 532.08 g/mol, XLogP of 6.70, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-2-phenylacetamide is sourced from PubChem (CID 42721528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).