(E)-3-(2-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide

C20H21ClN2O2 — CID 9479889

IUPAC(E)-3-(2-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)/C=C/c2ccccc2Cl)c1
InChIInChI=1S/C20H21ClN2O2/c1-14-8-9-15(2)18(12-14)22-19(24)13-23(3)20(25)11-10-16-6-4-5-7-17(16)21/h4-12H,13H2,1-3H3,(H,22,24)/b11-10+
InChIKeyTYXKCMZVKPOALX-ZHACJKMWSA-N
MW356.85 g/mol
LogP4.07
Rot. Bonds5

About (E)-3-(2-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide

(E)-3-(2-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 9479889) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
PubChem CID9479889
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name(E)-3-(2-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)/C=C/c2ccccc2Cl)c1
InChIInChI=1S/C20H21ClN2O2/c1-14-8-9-15(2)18(12-14)22-19(24)13-23(3)20(25)11-10-16-6-4-5-7-17(16)21/h4-12H,13H2,1-3H3,(H,22,24)/b11-10+
InChIKeyTYXKCMZVKPOALX-ZHACJKMWSA-N
XLogP4.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide
CID 7969609
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9479461
2-(2,6-dichlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide
CID 2672667
(E)-N-[2-(2-chloroanilino)-2-oxoethyl]-3-(2-methoxyphenyl)-N-methylprop-2-enamide
CID 9409894
(E)-3-(2-chlorophenyl)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9438905
2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]-methylamino]-N-(2,5-dimethylphenyl)acetamide
CID 17491744
(E)-N-[2-(2-chloroanilino)-2-oxoethyl]-3-(2-ethoxyphenyl)-N-methylprop-2-enamide
CID 9409771
(E)-3-(2,5-dichlorophenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 55456685
(E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(3-chloro-4-methylphenyl)-N-methylprop-2-enamide
CID 26622546
4-benzoyl-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylbenzamide
CID 9479837
3,4-dichloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylbenzamide
CID 2672632
(E)-3-(2-bromo-4-methylphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]prop-2-enamide
CID 17429331

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide (CID 9479889) is (E)-3-(2-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide is Cc1ccc(C)c(NC(=O)CN(C)C(=O)/C=C/c2ccccc2Cl)c1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The InChIKey is TYXKCMZVKPOALX-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-14-8-9-15(2)18(12-14)22-19(24)13-23(3)20(25)11-10-16-6-4-5-7-17(16)21/h4-12H,13H2,1-3H3,(H,22,24)/b11-10+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 356.85 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 9479889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).