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

C23H24N4O5 — CID 42713797

IUPAC(E)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
SMILESCOCCn1c(C(C)N(C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O
InChIInChI=1S/C23H24N4O5/c1-16(25(2)21(28)13-10-17-8-11-18(12-9-17)27(30)31)22-24-20-7-5-4-6-19(20)23(29)26(22)14-15-32-3/h4-13,16H,14-15H2,1-3H3/b13-10+
InChIKeySLKRXZRPZUHINP-JLHYYAGUSA-N
MW436.47 g/mol
LogP3.18
Rot. Bonds8

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

(E)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 42713797) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is (E)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
PubChem CID42713797
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name(E)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
SMILESCOCCn1c(C(C)N(C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O
InChIInChI=1S/C23H24N4O5/c1-16(25(2)21(28)13-10-17-8-11-18(12-9-17)27(30)31)22-24-20-7-5-4-6-19(20)23(29)26(22)14-15-32-3/h4-13,16H,14-15H2,1-3H3/b13-10+
InChIKeySLKRXZRPZUHINP-JLHYYAGUSA-N
XLogP3.18
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 5217652
N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylcyclopropanecarboxamide
CID 42713779
N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-phenylpropanamide
CID 42713785
1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-naphthalen-1-ylurea
CID 42713839
(E)-N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42722854
2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)-4-nitrobenzamide
CID 42711720
3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one
CID 162429417
(E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-3-(4-nitrophenyl)prop-2-enamide
CID 42722166
3-(2-methoxyethyl)-2-[1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]quinazolin-4-one
CID 42715002
N-butyl-4-nitro-N-[1-(4-oxo-3-propylquinazolin-2-yl)ethyl]benzamide
CID 42713290
3-(2-hydroxyethyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 3140396
N-(2-methoxyethyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-2-phenoxyacetamide
CID 42713207

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide (CID 42713797) is (E)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide is COCCn1c(C(C)N(C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O.
What is the InChIKey of (E)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is SLKRXZRPZUHINP-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-16(25(2)21(28)13-10-17-8-11-18(12-9-17)27(30)31)22-24-20-7-5-4-6-19(20)23(29)26(22)14-15-32-3/h4-13,16H,14-15H2,1-3H3/b13-10+.
What are the key properties of (E)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 436.47 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 42713797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).