2,2-dichloro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)acetamide

C23H25Cl2N3O2 — CID 42718464

About 2,2-dichloro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)acetamide

2,2-dichloro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)acetamide (PubChem CID 42718464) has the molecular formula C23H25Cl2N3O2 and a molecular weight of 446.38 g/mol. Its IUPAC name is 2,2-dichloro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)acetamide
• PubChem CID: 42718464
• Molecular Formula: C23H25Cl2N3O2
• Molecular Weight: 446.38 g/mol
• Exact Mass: 445.13
• IUPAC Name: 2,2-dichloro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)acetamide
• SMILES: Cc1cccc(-n2c(C(C)N(CC(C)C)C(=O)C(Cl)Cl)nc3ccccc3c2=O)c1
• InChI: InChI=1S/C23H25Cl2N3O2/c1-14(2)13-27(23(30)20(24)25)16(4)21-26-19-11-6-5-10-18(19)22(29)28(21)17-9-7-8-15(3)12-17/h5-12,14,16,20H,13H2,1-4H3
• InChIKey: UBHIBDANMILDHZ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.38
LogP ≤ 5	5.04
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 2,2-dichloro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)acetamide?

The IUPAC name of 2,2-dichloro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)acetamide (CID 42718464) is 2,2-dichloro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)acetamide.

What is the SMILES notation for 2,2-dichloro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)acetamide?

The canonical SMILES for 2,2-dichloro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)acetamide is Cc1cccc(-n2c(C(C)N(CC(C)C)C(=O)C(Cl)Cl)nc3ccccc3c2=O)c1.

What is the InChIKey of 2,2-dichloro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)acetamide?

The InChIKey is UBHIBDANMILDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2/c1-14(2)13-27(23(30)20(24)25)16(4)21-26-19-11-6-5-10-18(19)22(29)28(21)17-9-7-8-15(3)12-17/h5-12,14,16,20H,13H2,1-4H3.

What are the key properties of 2,2-dichloro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)acetamide?

2,2-dichloro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)acetamide has a molecular weight of 446.38 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 42718464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).