(E)-3-(2-chlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide

C22H22ClN3O4 — CID 135932314

IUPAC(E)-3-(2-chlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide
SMILESCCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C22H22ClN3O4/c1-4-26(21(27)10-9-14-7-5-6-8-16(14)23)13-20-24-17-12-19(30-3)18(29-2)11-15(17)22(28)25-20/h5-12H,4,13H2,1-3H3,(H,24,25,28)/b10-9+
InChIKeySBXCVPYXSBAKKT-MDZDMXLPSA-N
MW427.89 g/mol
LogP3.66
Rot. Bonds7

About (E)-3-(2-chlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide

(E)-3-(2-chlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide (PubChem CID 135932314) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide
PubChem CID135932314
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name(E)-3-(2-chlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide
SMILESCCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C22H22ClN3O4/c1-4-26(21(27)10-9-14-7-5-6-8-16(14)23)13-20-24-17-12-19(30-3)18(29-2)11-15(17)22(28)25-20/h5-12H,4,13H2,1-3H3,(H,24,25,28)/b10-9+
InChIKeySBXCVPYXSBAKKT-MDZDMXLPSA-N
XLogP3.66
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(2-chlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide with MolForge

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Related Compounds

(E)-3-(3,5-dichlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide
CID 135971136
(E)-3-(2-ethoxyphenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135821194
(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135877019
N-ethyl-3-(2-fluorophenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 136679817
2-amino-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenylacetamide
CID 137156480
N-(2-methoxyethyl)-3-(2-methoxyphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135928726
(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide
CID 136869743
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135821090
(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 135737942
(2S)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 135702733
2-[[ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135739497
(2S)-2-amino-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-methylbutanamide
CID 137132828

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide (CID 135932314) is (E)-3-(2-chlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide is CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide?
The InChIKey is SBXCVPYXSBAKKT-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-4-26(21(27)10-9-14-7-5-6-8-16(14)23)13-20-24-17-12-19(30-3)18(29-2)11-15(17)22(28)25-20/h5-12H,4,13H2,1-3H3,(H,24,25,28)/b10-9+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide has a molecular weight of 427.89 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide is sourced from PubChem (CID 135932314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).