2-chloro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide

C29H29ClN4O5 — CID 3296835

About 2-chloro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide

2-chloro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide (PubChem CID 3296835) has the molecular formula C29H29ClN4O5 and a molecular weight of 549.03 g/mol. Its IUPAC name is 2-chloro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide
• PubChem CID: 3296835
• Molecular Formula: C29H29ClN4O5
• Molecular Weight: 549.03 g/mol
• Exact Mass: 548.18
• IUPAC Name: 2-chloro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide
• SMILES: CCC(c1nc2ccccc2c(=O)n1-c1ccc(C)cc1)N(CCCOC)C(=O)c1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C29H29ClN4O5/c1-4-26(32(16-7-17-39-3)28(35)22-15-14-21(34(37)38)18-24(22)30)27-31-25-9-6-5-8-23(25)29(36)33(27)20-12-10-19(2)11-13-20/h5-6,8-15,18,26H,4,7,16-17H2,1-3H3
• InChIKey: AIRRCSIDAIPBDK-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 107.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.03
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide?

The IUPAC name of 2-chloro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide (CID 3296835) is 2-chloro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide?

The canonical SMILES for 2-chloro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide is CCC(c1nc2ccccc2c(=O)n1-c1ccc(C)cc1)N(CCCOC)C(=O)c1ccc([N+](=O)[O-])cc1Cl.

What is the InChIKey of 2-chloro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide?

The InChIKey is AIRRCSIDAIPBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O5/c1-4-26(32(16-7-17-39-3)28(35)22-15-14-21(34(37)38)18-24(22)30)27-31-25-9-6-5-8-23(25)29(36)33(27)20-12-10-19(2)11-13-20/h5-6,8-15,18,26H,4,7,16-17H2,1-3H3.

What are the key properties of 2-chloro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide?

2-chloro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide has a molecular weight of 549.03 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide is sourced from PubChem (CID 3296835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).