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

C29H29N3O4 — CID 42711779

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

N-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-N-propyl-1,3-benzodioxole-5-carboxamide (PubChem CID 42711779) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-N-propyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-N-propyl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 42711779
• Molecular Formula: C29H29N3O4
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.22
• IUPAC Name: N-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-N-propyl-1,3-benzodioxole-5-carboxamide
• SMILES: CCCN(C(=O)c1ccc2c(c1)OCO2)C(CC)c1nc2ccccc2c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C29H29N3O4/c1-3-16-31(28(33)21-14-15-25-26(17-21)36-19-35-25)24(4-2)27-30-23-13-9-8-12-22(23)29(34)32(27)18-20-10-6-5-7-11-20/h5-15,17,24H,3-4,16,18-19H2,1-2H3
• InChIKey: MBFNCXJTVJSVOK-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-N-propyl-1,3-benzodioxole-5-carboxamide (CID 42711779) is N-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-N-propyl-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for N-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-N-propyl-1,3-benzodioxole-5-carboxamide is CCCN(C(=O)c1ccc2c(c1)OCO2)C(CC)c1nc2ccccc2c(=O)n1Cc1ccccc1.

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

The InChIKey is MBFNCXJTVJSVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-3-16-31(28(33)21-14-15-25-26(17-21)36-19-35-25)24(4-2)27-30-23-13-9-8-12-22(23)29(34)32(27)18-20-10-6-5-7-11-20/h5-15,17,24H,3-4,16,18-19H2,1-2H3.

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

N-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-N-propyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 483.57 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-N-propyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42711779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).