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

C31H33N3O5 — CID 42722542

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

N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide (PubChem CID 42722542) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 42722542
• Molecular Formula: C31H33N3O5
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.24
• IUPAC Name: N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide
• SMILES: CCCCCN(C(=O)c1ccc2c(c1)OCO2)C(C)c1nc2ccccc2c(=O)n1-c1ccccc1OCC
• InChI: InChI=1S/C31H33N3O5/c1-4-6-11-18-33(30(35)22-16-17-27-28(19-22)39-20-38-27)21(3)29-32-24-13-8-7-12-23(24)31(36)34(29)25-14-9-10-15-26(25)37-5-2/h7-10,12-17,19,21H,4-6,11,18,20H2,1-3H3
• InChIKey: TZCCIFUVEHWUDV-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 82.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide (CID 42722542) is N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide is CCCCCN(C(=O)c1ccc2c(c1)OCO2)C(C)c1nc2ccccc2c(=O)n1-c1ccccc1OCC.

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

The InChIKey is TZCCIFUVEHWUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-4-6-11-18-33(30(35)22-16-17-27-28(19-22)39-20-38-27)21(3)29-32-24-13-8-7-12-23(24)31(36)34(29)25-14-9-10-15-26(25)37-5-2/h7-10,12-17,19,21H,4-6,11,18,20H2,1-3H3.

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

N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 527.62 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42722542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).