methyl (Z)-4-(cyclohexylamino)-3-(2,4-dimethylanilino)-4-oxobut-2-enoate

C19H26N2O3 — CID 16648243

IUPACmethyl (Z)-4-(cyclohexylamino)-3-(2,4-dimethylanilino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C(\Nc1ccc(C)cc1C)C(=O)NC1CCCCC1
InChIInChI=1S/C19H26N2O3/c1-13-9-10-16(14(2)11-13)21-17(12-18(22)24-3)19(23)20-15-7-5-4-6-8-15/h9-12,15,21H,4-8H2,1-3H3,(H,20,23)/b17-12-
InChIKeyJDWGUHJATWMPJD-ATVHPVEESA-N
MW330.43 g/mol
LogP3.22
Rot. Bonds5

About methyl (Z)-4-(cyclohexylamino)-3-(2,4-dimethylanilino)-4-oxobut-2-enoate

methyl (Z)-4-(cyclohexylamino)-3-(2,4-dimethylanilino)-4-oxobut-2-enoate (PubChem CID 16648243) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl (Z)-4-(cyclohexylamino)-3-(2,4-dimethylanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(cyclohexylamino)-3-(2,4-dimethylanilino)-4-oxobut-2-enoate
PubChem CID16648243
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Namemethyl (Z)-4-(cyclohexylamino)-3-(2,4-dimethylanilino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C(\Nc1ccc(C)cc1C)C(=O)NC1CCCCC1
InChIInChI=1S/C19H26N2O3/c1-13-9-10-16(14(2)11-13)21-17(12-18(22)24-3)19(23)20-15-7-5-4-6-8-15/h9-12,15,21H,4-8H2,1-3H3,(H,20,23)/b17-12-
InChIKeyJDWGUHJATWMPJD-ATVHPVEESA-N
XLogP3.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (Z)-4-(cyclohexylamino)-3-(2,4-dimethylanilino)-4-oxobut-2-enoate with MolForge

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Related Compounds

2-(cyclohexylcarbamoylamino)-N-(2,4-dimethylphenyl)acetamide
CID 112996389
N-cycloheptyl-2-(2,4-dimethylphenyl)-2-oxoacetamide
CID 94282724
N-cyclohexyl-N'-(4-iodo-2-methylphenyl)oxamide
CID 47224422
N-cyclohexyl-4-[(2,4-dimethylphenyl)carbamoylamino]benzamide
CID 17180897
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate
CID 9067614
N-cyclopentyl-2-(2,4-dimethylphenyl)-2-oxoacetamide
CID 82118308
(Z)-2-cyano-N-cyclododecyl-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108862625
N-cyclohexyl-2-(2,5-dimethylphenyl)-2-oxoacetamide
CID 82121275
N-cyclopropyl-N'-(2,4-dimethylphenyl)propanediamide
CID 108941058
N-cyclododecyl-2,4-dimethylbenzamide
CID 19656258
methyl (Z)-3-amino-4-(cyclohexylamino)-4-oxobut-2-enoate
CID 16647731
N,N'-bis(2,4-dimethylphenyl)oxamide
CID 3416969

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(cyclohexylamino)-3-(2,4-dimethylanilino)-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-(cyclohexylamino)-3-(2,4-dimethylanilino)-4-oxobut-2-enoate (CID 16648243) is methyl (Z)-4-(cyclohexylamino)-3-(2,4-dimethylanilino)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-(cyclohexylamino)-3-(2,4-dimethylanilino)-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-(cyclohexylamino)-3-(2,4-dimethylanilino)-4-oxobut-2-enoate is COC(=O)/C=C(\Nc1ccc(C)cc1C)C(=O)NC1CCCCC1.
What is the InChIKey of methyl (Z)-4-(cyclohexylamino)-3-(2,4-dimethylanilino)-4-oxobut-2-enoate?
The InChIKey is JDWGUHJATWMPJD-ATVHPVEESA-N. The full InChI is InChI=1S/C19H26N2O3/c1-13-9-10-16(14(2)11-13)21-17(12-18(22)24-3)19(23)20-15-7-5-4-6-8-15/h9-12,15,21H,4-8H2,1-3H3,(H,20,23)/b17-12-.
What are the key properties of methyl (Z)-4-(cyclohexylamino)-3-(2,4-dimethylanilino)-4-oxobut-2-enoate?
methyl (Z)-4-(cyclohexylamino)-3-(2,4-dimethylanilino)-4-oxobut-2-enoate has a molecular weight of 330.43 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(cyclohexylamino)-3-(2,4-dimethylanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 16648243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).