3-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide

C29H30ClN3O3 — CID 3447116

About 3-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide

3-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide (PubChem CID 3447116) has the molecular formula C29H30ClN3O3 and a molecular weight of 504.03 g/mol. Its IUPAC name is 3-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
• PubChem CID: 3447116
• Molecular Formula: C29H30ClN3O3
• Molecular Weight: 504.03 g/mol
• Exact Mass: 503.20
• IUPAC Name: 3-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
• SMILES: COCCCN(C(=O)c1cccc(Cl)c1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1
• InChI: InChI=1S/C29H30ClN3O3/c1-19-13-14-24(17-20(19)2)33-27(31-26-12-6-5-11-25(26)29(33)35)21(3)32(15-8-16-36-4)28(34)22-9-7-10-23(30)18-22/h5-7,9-14,17-18,21H,8,15-16H2,1-4H3
• InChIKey: JVJOKVARCKFSKP-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.03
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide?

The IUPAC name of 3-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide (CID 3447116) is 3-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for 3-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide?

The canonical SMILES for 3-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide is COCCCN(C(=O)c1cccc(Cl)c1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1.

What is the InChIKey of 3-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide?

The InChIKey is JVJOKVARCKFSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O3/c1-19-13-14-24(17-20(19)2)33-27(31-26-12-6-5-11-25(26)29(33)35)21(3)32(15-8-16-36-4)28(34)22-9-7-10-23(30)18-22/h5-7,9-14,17-18,21H,8,15-16H2,1-4H3.

What are the key properties of 3-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide?

3-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 504.03 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 3447116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).