4-tert-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]benzamide

C32H36ClFN4O2 — CID 3331306

About 4-tert-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]benzamide

4-tert-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 3331306) has the molecular formula C32H36ClFN4O2 and a molecular weight of 563.12 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]benzamide
• PubChem CID: 3331306
• Molecular Formula: C32H36ClFN4O2
• Molecular Weight: 563.12 g/mol
• Exact Mass: 562.25
• IUPAC Name: 4-tert-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]benzamide
• SMILES: CCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CCN(C)C)C(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C32H36ClFN4O2/c1-7-28(37(19-18-36(5)6)30(39)21-12-14-22(15-13-21)32(2,3)4)29-35-27-11-9-8-10-24(27)31(40)38(29)23-16-17-26(34)25(33)20-23/h8-17,20,28H,7,18-19H2,1-6H3
• InChIKey: KZOGSPODRXLFBN-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 58.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.12
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]benzamide (CID 3331306) is 4-tert-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]benzamide.

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

The canonical SMILES for 4-tert-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]benzamide is CCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CCN(C)C)C(=O)c1ccc(C(C)(C)C)cc1.

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

The InChIKey is KZOGSPODRXLFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClFN4O2/c1-7-28(37(19-18-36(5)6)30(39)21-12-14-22(15-13-21)32(2,3)4)29-35-27-11-9-8-10-24(27)31(40)38(29)23-16-17-26(34)25(33)20-23/h8-17,20,28H,7,18-19H2,1-6H3.

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

4-tert-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 563.12 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 3331306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).