(E)-N-butyl-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide

C31H33N3O2 — CID 42726527

IUPAC(E)-N-butyl-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide
SMILESCCCCN(C(=O)/C=C/c1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1ccccc1CC
InChIInChI=1S/C31H33N3O2/c1-4-6-22-33(29(35)21-20-24-14-8-7-9-15-24)23(3)30-32-27-18-12-11-17-26(27)31(36)34(30)28-19-13-10-16-25(28)5-2/h7-21,23H,4-6,22H2,1-3H3/b21-20+
InChIKeyOZHMQSAJPYOYBZ-QZQOTICOSA-N
MW479.62 g/mol
LogP6.35
Rot. Bonds9

About (E)-N-butyl-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide

(E)-N-butyl-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 42726527) has the molecular formula C31H33N3O2 and a molecular weight of 479.62 g/mol. Its IUPAC name is (E)-N-butyl-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide
PubChem CID42726527
Molecular FormulaC31H33N3O2
Molecular Weight479.62 g/mol
Exact Mass479.26
IUPAC Name(E)-N-butyl-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide
SMILESCCCCN(C(=O)/C=C/c1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1ccccc1CC
InChIInChI=1S/C31H33N3O2/c1-4-6-22-33(29(35)21-20-24-14-8-7-9-15-24)23(3)30-32-27-18-12-11-17-26(27)31(36)34(30)28-19-13-10-16-25(28)5-2/h7-21,23H,4-6,22H2,1-3H3/b21-20+
InChIKeyOZHMQSAJPYOYBZ-QZQOTICOSA-N
XLogP6.35
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-butyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-phenylprop-2-enamide
CID 42711527
(E)-N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide
CID 6298268
N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbutanamide
CID 42721421
(E)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-phenylprop-2-enamide
CID 42717440
N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]pentanamide
CID 42721442
4-chloro-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 42721424
(E)-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide
CID 42727703
N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)hexanamide
CID 42721417
(E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-3-(4-nitrophenyl)prop-2-enamide
CID 42722166
N-butyl-2-methyl-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42718979
N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)heptanamide
CID 42721398
N-butyl-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide
CID 42722498

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-butyl-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide (CID 42726527) is (E)-N-butyl-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-butyl-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-butyl-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide is CCCCN(C(=O)/C=C/c1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1ccccc1CC.
What is the InChIKey of (E)-N-butyl-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is OZHMQSAJPYOYBZ-QZQOTICOSA-N. The full InChI is InChI=1S/C31H33N3O2/c1-4-6-22-33(29(35)21-20-24-14-8-7-9-15-24)23(3)30-32-27-18-12-11-17-26(27)31(36)34(30)28-19-13-10-16-25(28)5-2/h7-21,23H,4-6,22H2,1-3H3/b21-20+.
What are the key properties of (E)-N-butyl-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide?
(E)-N-butyl-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 479.62 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 42726527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).