(E)-3-(3-chlorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide

C21H20ClN3O3 — CID 135722278

IUPAC(E)-3-(3-chlorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
SMILESCOCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C21H20ClN3O3/c1-28-12-11-25(20(26)10-9-15-5-4-6-16(22)13-15)14-19-23-18-8-3-2-7-17(18)21(27)24-19/h2-10,13H,11-12,14H2,1H3,(H,23,24,27)/b10-9+
InChIKeyYDNORCQVRJZEDF-MDZDMXLPSA-N
MW397.86 g/mol
LogP3.26
Rot. Bonds7

About (E)-3-(3-chlorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide

(E)-3-(3-chlorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide (PubChem CID 135722278) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
PubChem CID135722278
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name(E)-3-(3-chlorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
SMILESCOCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C21H20ClN3O3/c1-28-12-11-25(20(26)10-9-15-5-4-6-16(22)13-15)14-19-23-18-8-3-2-7-17(18)21(27)24-19/h2-10,13H,11-12,14H2,1H3,(H,23,24,27)/b10-9+
InChIKeyYDNORCQVRJZEDF-MDZDMXLPSA-N
XLogP3.26
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(3-chlorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide with MolForge

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Related Compounds

3-chloro-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135722249
N-(2-methoxyethyl)-3-(2-methoxyphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135928726
5-chloro-2-fluoro-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135842963
(E)-3-[5-(2-fluorophenyl)furan-2-yl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135616534
N-(2-methoxyethyl)-2,5-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]furan-3-carboxamide
CID 135939332
N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]quinoline-2-carboxamide
CID 135848512
methyl 4-[(E)-3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-3-oxoprop-1-enyl]benzoate
CID 135962334
2-(3-fluorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135848546
(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide
CID 136869743
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135821013
2-(2-fluorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135722281
N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]quinoxaline-2-carboxamide
CID 135819529

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chlorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide (CID 135722278) is (E)-3-(3-chlorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chlorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide is COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1cccc(Cl)c1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The InChIKey is YDNORCQVRJZEDF-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-28-12-11-25(20(26)10-9-15-5-4-6-16(22)13-15)14-19-23-18-8-3-2-7-17(18)21(27)24-19/h2-10,13H,11-12,14H2,1H3,(H,23,24,27)/b10-9+.
What are the key properties of (E)-3-(3-chlorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
(E)-3-(3-chlorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide has a molecular weight of 397.86 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 135722278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).