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

C32H36ClN3O3 — CID 3986184

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

2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)-2-phenylacetamide (PubChem CID 3986184) has the molecular formula C32H36ClN3O3 and a molecular weight of 546.11 g/mol. Its IUPAC name is 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)-2-phenylacetamide
• PubChem CID: 3986184
• Molecular Formula: C32H36ClN3O3
• Molecular Weight: 546.11 g/mol
• Exact Mass: 545.24
• IUPAC Name: 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)-2-phenylacetamide
• SMILES: CCOc1ccc(-n2c(C(CC)N(CCC(C)C)C(=O)C(Cl)c3ccccc3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C32H36ClN3O3/c1-5-28(35(21-20-22(3)4)32(38)29(33)23-12-8-7-9-13-23)30-34-27-15-11-10-14-26(27)31(37)36(30)24-16-18-25(19-17-24)39-6-2/h7-19,22,28-29H,5-6,20-21H2,1-4H3
• InChIKey: YHWINLGDJDDAQF-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.11
LogP ≤ 5	7.09
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]propyl]-N-(3-methylbutyl)-2-phenylacetamide?

The IUPAC name of 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)-2-phenylacetamide (CID 3986184) is 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)-2-phenylacetamide.

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

The canonical SMILES for 2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)-2-phenylacetamide is CCOc1ccc(-n2c(C(CC)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]propyl]-N-(3-methylbutyl)-2-phenylacetamide?

The InChIKey is YHWINLGDJDDAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O3/c1-5-28(35(21-20-22(3)4)32(38)29(33)23-12-8-7-9-13-23)30-34-27-15-11-10-14-26(27)31(37)36(30)24-16-18-25(19-17-24)39-6-2/h7-19,22,28-29H,5-6,20-21H2,1-4H3.

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

2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)-2-phenylacetamide has a molecular weight of 546.11 g/mol, XLogP of 7.09, 11 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]propyl]-N-(3-methylbutyl)-2-phenylacetamide is sourced from PubChem (CID 3986184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).