N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-nitrobenzamide

C29H31N5O5 — CID 42722847

About N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-nitrobenzamide

N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-nitrobenzamide (PubChem CID 42722847) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-nitrobenzamide
• PubChem CID: 42722847
• Molecular Formula: C29H31N5O5
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.23
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-nitrobenzamide
• SMILES: CCOc1ccccc1-n1c(C(C)N(CCN(C)C)C(=O)c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O
• InChI: InChI=1S/C29H31N5O5/c1-5-39-26-13-9-8-12-25(26)33-27(30-24-11-7-6-10-23(24)29(33)36)20(2)32(19-18-31(3)4)28(35)21-14-16-22(17-15-21)34(37)38/h6-17,20H,5,18-19H2,1-4H3
• InChIKey: RMJRBEQXFQCVQJ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 110.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-nitrobenzamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-nitrobenzamide (CID 42722847) is N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-nitrobenzamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-nitrobenzamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-nitrobenzamide is CCOc1ccccc1-n1c(C(C)N(CCN(C)C)C(=O)c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-nitrobenzamide?

The InChIKey is RMJRBEQXFQCVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-5-39-26-13-9-8-12-25(26)33-27(30-24-11-7-6-10-23(24)29(33)36)20(2)32(19-18-31(3)4)28(35)21-14-16-22(17-15-21)34(37)38/h6-17,20H,5,18-19H2,1-4H3.

What are the key properties of N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-nitrobenzamide?

N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-nitrobenzamide has a molecular weight of 529.60 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-nitrobenzamide is sourced from PubChem (CID 42722847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).