[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

C21H20N2O3 — CID 7581646

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H20N2O3/c1-14-4-7-17(8-5-14)11-18(12-22)21(25)26-13-20(24)23-19-9-6-15(2)16(3)10-19/h4-11H,13H2,1-3H3,(H,23,24)/b18-11+
InChIKeyBTHSLMFODLGYDG-WOJGMQOQSA-N
MW348.40 g/mol
LogP3.70
Rot. Bonds5

About [2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (PubChem CID 7581646) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
PubChem CID7581646
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H20N2O3/c1-14-4-7-17(8-5-14)11-18(12-22)21(25)26-13-20(24)23-19-9-6-15(2)16(3)10-19/h4-11H,13H2,1-3H3,(H,23,24)/b18-11+
InChIKeyBTHSLMFODLGYDG-WOJGMQOQSA-N
XLogP3.70
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8881406
ethyl 2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate
CID 1110154
[2-(3-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537715
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126263424
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581233
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126264380
[2-(4-fluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7514788
[2-(4-chloroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580872
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7868175
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 6293060
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 2407192
[4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 4637257

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (CID 7581646) is [2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(C)c(C)c2)cc1.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is BTHSLMFODLGYDG-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-4-7-17(8-5-14)11-18(12-22)21(25)26-13-20(24)23-19-9-6-15(2)16(3)10-19/h4-11H,13H2,1-3H3,(H,23,24)/b18-11+.
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 348.40 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7581646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).