[2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C19H17N3O4 — CID 2548765

IUPAC[2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C19H17N3O4/c1-13-4-2-3-5-16(13)22-18(24)12-26-19(25)14-6-8-15(9-7-14)21-17(23)10-11-20/h2-9H,10,12H2,1H3,(H,21,23)(H,22,24)
InChIKeyWIKCDHFITPIOTF-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.64
Rot. Bonds6

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

[2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 2548765) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID2548765
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C19H17N3O4/c1-13-4-2-3-5-16(13)22-18(24)12-26-19(25)14-6-8-15(9-7-14)21-17(23)10-11-20/h2-9H,10,12H2,1H3,(H,21,23)(H,22,24)
InChIKeyWIKCDHFITPIOTF-UHFFFAOYSA-N
XLogP2.64
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2378879
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808353
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808357
[2-(2-methylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate
CID 19059156
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548822
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8902545
[2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538290
(2-benzamido-2-oxoethyl) 4-[(2-cyanoacetyl)amino]benzoate
CID 7808266
[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2450511
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548621
[2-(2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678252
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(2-cyanoacetyl)amino]benzoate
CID 18283280

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 2548765) is [2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is Cc1ccccc1NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is WIKCDHFITPIOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-13-4-2-3-5-16(13)22-18(24)12-26-19(25)14-6-8-15(9-7-14)21-17(23)10-11-20/h2-9H,10,12H2,1H3,(H,21,23)(H,22,24).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 351.36 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 2548765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).