N-[2-(dimethylamino)acetyl]-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-phenylbenzamide

C33H29FN4O3 — CID 58653712

About N-[2-(dimethylamino)acetyl]-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-phenylbenzamide

N-[2-(dimethylamino)acetyl]-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-phenylbenzamide (PubChem CID 58653712) has the molecular formula C33H29FN4O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is N-[2-(dimethylamino)acetyl]-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)acetyl]-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-phenylbenzamide
• PubChem CID: 58653712
• Molecular Formula: C33H29FN4O3
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.22
• IUPAC Name: N-[2-(dimethylamino)acetyl]-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-phenylbenzamide
• SMILES: CC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(C(=O)CN(C)C)C(=O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C33H29FN4O3/c1-22(31-35-29-12-8-7-11-28(29)33(41)38(31)27-19-17-26(34)18-20-27)37(30(39)21-36(2)3)32(40)25-15-13-24(14-16-25)23-9-5-4-6-10-23/h4-20,22H,21H2,1-3H3
• InChIKey: GUMMRSDVEKSAST-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 75.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)acetyl]-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-phenylbenzamide?

The IUPAC name of N-[2-(dimethylamino)acetyl]-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-phenylbenzamide (CID 58653712) is N-[2-(dimethylamino)acetyl]-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-phenylbenzamide.

What is the SMILES notation for N-[2-(dimethylamino)acetyl]-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-phenylbenzamide?

The canonical SMILES for N-[2-(dimethylamino)acetyl]-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-phenylbenzamide is CC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(C(=O)CN(C)C)C(=O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-[2-(dimethylamino)acetyl]-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-phenylbenzamide?

The InChIKey is GUMMRSDVEKSAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O3/c1-22(31-35-29-12-8-7-11-28(29)33(41)38(31)27-19-17-26(34)18-20-27)37(30(39)21-36(2)3)32(40)25-15-13-24(14-16-25)23-9-5-4-6-10-23/h4-20,22H,21H2,1-3H3.

What are the key properties of N-[2-(dimethylamino)acetyl]-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-phenylbenzamide?

N-[2-(dimethylamino)acetyl]-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-phenylbenzamide has a molecular weight of 548.62 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)acetyl]-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-phenylbenzamide is sourced from PubChem (CID 58653712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).