2-chloro-N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)acetamide

C24H27Cl2N3O2 — CID 5108411

About 2-chloro-N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)acetamide

2-chloro-N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)acetamide (PubChem CID 5108411) has the molecular formula C24H27Cl2N3O2 and a molecular weight of 460.41 g/mol. Its IUPAC name is 2-chloro-N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)acetamide
• PubChem CID: 5108411
• Molecular Formula: C24H27Cl2N3O2
• Molecular Weight: 460.41 g/mol
• Exact Mass: 459.15
• IUPAC Name: 2-chloro-N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)acetamide
• SMILES: Cc1ccc(-n2c(C(C)N(CCC(C)C)C(=O)CCl)nc3cc(Cl)ccc3c2=O)cc1
• InChI: InChI=1S/C24H27Cl2N3O2/c1-15(2)11-12-28(22(30)14-25)17(4)23-27-21-13-18(26)7-10-20(21)24(31)29(23)19-8-5-16(3)6-9-19/h5-10,13,15,17H,11-12,14H2,1-4H3
• InChIKey: YBOBAROGUALBNQ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.41
LogP ≤ 5	5.52
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 2-chloro-N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)acetamide?

The IUPAC name of 2-chloro-N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)acetamide (CID 5108411) is 2-chloro-N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)acetamide.

What is the SMILES notation for 2-chloro-N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)acetamide?

The canonical SMILES for 2-chloro-N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)acetamide is Cc1ccc(-n2c(C(C)N(CCC(C)C)C(=O)CCl)nc3cc(Cl)ccc3c2=O)cc1.

What is the InChIKey of 2-chloro-N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)acetamide?

The InChIKey is YBOBAROGUALBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O2/c1-15(2)11-12-28(22(30)14-25)17(4)23-27-21-13-18(26)7-10-20(21)24(31)29(23)19-8-5-16(3)6-9-19/h5-10,13,15,17H,11-12,14H2,1-4H3.

What are the key properties of 2-chloro-N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)acetamide?

2-chloro-N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)acetamide has a molecular weight of 460.41 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 5108411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).