N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide

C28H27N3O4 — CID 42718436

About N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide

N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide (PubChem CID 42718436) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 42718436
• Molecular Formula: C28H27N3O4
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.20
• IUPAC Name: N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
• SMILES: CCCN(C(=O)c1ccc2c(c1)OCO2)C(C)c1nc2ccccc2c(=O)n1-c1cccc(C)c1
• InChI: InChI=1S/C28H27N3O4/c1-4-14-30(27(32)20-12-13-24-25(16-20)35-17-34-24)19(3)26-29-23-11-6-5-10-22(23)28(33)31(26)21-9-7-8-18(2)15-21/h5-13,15-16,19H,4,14,17H2,1-3H3
• InChIKey: OOSQBQFZVMMPJX-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide (CID 42718436) is N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide is CCCN(C(=O)c1ccc2c(c1)OCO2)C(C)c1nc2ccccc2c(=O)n1-c1cccc(C)c1.

What is the InChIKey of N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide?

The InChIKey is OOSQBQFZVMMPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-4-14-30(27(32)20-12-13-24-25(16-20)35-17-34-24)19(3)26-29-23-11-6-5-10-22(23)28(33)31(26)21-9-7-8-18(2)15-21/h5-13,15-16,19H,4,14,17H2,1-3H3.

What are the key properties of N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide?

N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 469.54 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42718436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).