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

C16H19N3O4 — CID 2450511

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCC(C)CNC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C16H19N3O4/c1-11(2)9-18-15(21)10-23-16(22)12-3-5-13(6-4-12)19-14(20)7-8-17/h3-6,11H,7,9-10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyARMIQOGFKACXET-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.47
Rot. Bonds7

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

[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 2450511) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID2450511
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCC(C)CNC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C16H19N3O4/c1-11(2)9-18-15(21)10-23-16(22)12-3-5-13(6-4-12)19-14(20)7-8-17/h3-6,11H,7,9-10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyARMIQOGFKACXET-UHFFFAOYSA-N
XLogP1.47
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2-methylpropylamino)-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-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808357
bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808244
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548655
[2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2432900
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8662901
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548822
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8663056
[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 2371049
[2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548765
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548621
(2-benzamido-2-oxoethyl) 4-[(2-cyanoacetyl)amino]benzoate
CID 7808266

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 2450511) is [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is CC(C)CNC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is ARMIQOGFKACXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-11(2)9-18-15(21)10-23-16(22)12-3-5-13(6-4-12)19-14(20)7-8-17/h3-6,11H,7,9-10H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 317.35 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 2450511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).