(E)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide

C31H33N5O5 — CID 42722854

About (E)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 42722854) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is (E)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 42722854
• Molecular Formula: C31H33N5O5
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.25
• IUPAC Name: (E)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
• SMILES: CCOc1ccccc1-n1c(C(C)N(CCN(C)C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O
• InChI: InChI=1S/C31H33N5O5/c1-5-41-28-13-9-8-12-27(28)35-30(32-26-11-7-6-10-25(26)31(35)38)22(2)34(21-20-33(3)4)29(37)19-16-23-14-17-24(18-15-23)36(39)40/h6-19,22H,5,20-21H2,1-4H3/b19-16+
• InChIKey: WRRLWSYCMKUYBB-KNTRCKAVSA-N
• XLogP: 4.86
• TPSA: 110.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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 (E)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 42722854) is (E)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide.

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

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

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

The InChIKey is WRRLWSYCMKUYBB-KNTRCKAVSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-5-41-28-13-9-8-12-27(28)35-30(32-26-11-7-6-10-25(26)31(35)38)22(2)34(21-20-33(3)4)29(37)19-16-23-14-17-24(18-15-23)36(39)40/h6-19,22H,5,20-21H2,1-4H3/b19-16+.

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

(E)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 555.64 g/mol, XLogP of 4.86, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 42722854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).