N-butyl-2-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylacetamide

C29H29ClFN3O2 — CID 3580721

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

N-butyl-2-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylacetamide (PubChem CID 3580721) has the molecular formula C29H29ClFN3O2 and a molecular weight of 506.02 g/mol. Its IUPAC name is N-butyl-2-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-butyl-2-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylacetamide
• PubChem CID: 3580721
• Molecular Formula: C29H29ClFN3O2
• Molecular Weight: 506.02 g/mol
• Exact Mass: 505.19
• IUPAC Name: N-butyl-2-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylacetamide
• SMILES: CCCCN(C(=O)C(Cl)c1ccccc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
• InChI: InChI=1S/C29H29ClFN3O2/c1-3-5-19-33(29(36)26(30)20-11-7-6-8-12-20)25(4-2)27-32-24-14-10-9-13-23(24)28(35)34(27)22-17-15-21(31)16-18-22/h6-18,25-26H,3-5,19H2,1-2H3
• InChIKey: WCMZEMJRTYCLSF-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.02
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylacetamide?

The IUPAC name of N-butyl-2-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylacetamide (CID 3580721) is N-butyl-2-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylacetamide.

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

The canonical SMILES for N-butyl-2-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylacetamide is CCCCN(C(=O)C(Cl)c1ccccc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1.

What is the InChIKey of N-butyl-2-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylacetamide?

The InChIKey is WCMZEMJRTYCLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O2/c1-3-5-19-33(29(36)26(30)20-11-7-6-8-12-20)25(4-2)27-32-24-14-10-9-13-23(24)28(35)34(27)22-17-15-21(31)16-18-22/h6-18,25-26H,3-5,19H2,1-2H3.

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

N-butyl-2-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylacetamide has a molecular weight of 506.02 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylacetamide is sourced from PubChem (CID 3580721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).