(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide

C21H24N2O4 — CID 2081369

IUPAC(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)N(C)CC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C21H24N2O4/c1-15-5-8-17(9-6-15)22-20(24)14-23(2)21(25)12-7-16-13-18(26-3)10-11-19(16)27-4/h5-13H,14H2,1-4H3,(H,22,24)/b12-7+
InChIKeyBALWREPCBJFBMX-KPKJPENVSA-N
MW368.43 g/mol
LogP3.12
Rot. Bonds7

About (E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide

(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide (PubChem CID 2081369) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
PubChem CID2081369
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)N(C)CC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C21H24N2O4/c1-15-5-8-17(9-6-15)22-20(24)14-23(2)21(25)12-7-16-13-18(26-3)10-11-19(16)27-4/h5-13H,14H2,1-4H3,(H,22,24)/b12-7+
InChIKeyBALWREPCBJFBMX-KPKJPENVSA-N
XLogP3.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Methoxy-N-[2-(4-p-tolyl-piperazin-1-yl)-ethyl]-benzamide
CID 11131951
3-(2-methoxyphenyl)-N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)acrylamide
CID 10949917
(2Z)-4-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-2-hydroxy-4-oxobut-2-enamide
CID 46248696
2-imino-6-methoxy-N-(4-methylphenyl)chromene-3-carboxamide
CID 747667
N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 863795
N-(2-Hydroxy-6-methoxy-quinolin-3-ylmethyl)-N-p-tolyl-propionamide
CID 1091906
2-methoxy-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 2481407
(E)-3-(3-methoxyphenyl)-N-(2-morpholin-4-ylphenyl)prop-2-enamide
CID 2677795
2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-N-(4-methylcyclohexyl)acetamide
CID 16305022
2-(4-fluorophenyl)-4-(4-methoxyanilino)-1-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 2920816
N'-(3,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 2217968
N-(4-fluorophenyl)-N'-[2-(4-methoxyphenyl)ethyl]ethanediamide
CID 2218015

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide (CID 2081369) is (E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)N(C)CC(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide?
The InChIKey is BALWREPCBJFBMX-KPKJPENVSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-15-5-8-17(9-6-15)22-20(24)14-23(2)21(25)12-7-16-13-18(26-3)10-11-19(16)27-4/h5-13H,14H2,1-4H3,(H,22,24)/b12-7+.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide?
(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide has a molecular weight of 368.43 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 2081369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).