[2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C20H19N3O4 — CID 7808353

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)c1
InChIInChI=1S/C20H19N3O4/c1-13-3-8-17(14(2)11-13)23-19(25)12-27-20(26)15-4-6-16(7-5-15)22-18(24)9-10-21/h3-8,11H,9,12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyFRYZIFZCFSOOHK-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.95
Rot. Bonds6

About [2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 7808353) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID7808353
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)c1
InChIInChI=1S/C20H19N3O4/c1-13-3-8-17(14(2)11-13)23-19(25)12-27-20(26)15-4-6-16(7-5-15)22-18(24)9-10-21/h3-8,11H,9,12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyFRYZIFZCFSOOHK-UHFFFAOYSA-N
XLogP2.95
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548765
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808357
propyl 4-[[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 17259988
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548822
ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate
CID 83303062
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
[2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980751
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654281
[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2450511
3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860621
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2449668
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744467

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 7808353) is [2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is FRYZIFZCFSOOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-13-3-8-17(14(2)11-13)23-19(25)12-27-20(26)15-4-6-16(7-5-15)22-18(24)9-10-21/h3-8,11H,9,12H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 365.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 7808353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).