3-[[2-(4-cyanoanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid

C15H19N3O3 — CID 62852803

IUPAC3-[[2-(4-cyanoanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(=O)Nc1ccc(C#N)cc1)CC(C)C(=O)O
InChIInChI=1S/C15H19N3O3/c1-3-18(9-11(2)15(20)21)10-14(19)17-13-6-4-12(8-16)5-7-13/h4-7,11H,3,9-10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyDRNPKJAGLCOPCD-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.54
Rot. Bonds7

About 3-[[2-(4-cyanoanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid

3-[[2-(4-cyanoanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid (PubChem CID 62852803) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-[[2-(4-cyanoanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(4-cyanoanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
PubChem CID62852803
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name3-[[2-(4-cyanoanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(=O)Nc1ccc(C#N)cc1)CC(C)C(=O)O
InChIInChI=1S/C15H19N3O3/c1-3-18(9-11(2)15(20)21)10-14(19)17-13-6-4-12(8-16)5-7-13/h4-7,11H,3,9-10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyDRNPKJAGLCOPCD-UHFFFAOYSA-N
XLogP1.54
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-cyanophenyl)-2-[ethyl(propyl)amino]acetamide
CID 43268748
N-(4-cyanophenyl)-3-[ethyl(2-methylpropyl)amino]propanamide
CID 43273712
N-(4-cyanophenyl)-2-[ethyl(2-methoxyethyl)amino]acetamide
CID 61448468
N-(4-cyanophenyl)-2-[2-hydroxyethyl(propyl)amino]acetamide
CID 60691467
N-(4-cyanophenyl)-2-[ethyl-[(2-methylphenyl)methyl]amino]acetamide
CID 112822895
3-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 62851901
2-[acetyl(butan-2-yl)amino]-N-(4-cyanophenyl)acetamide
CID 113159199
3-[(2-anilino-2-oxoethyl)-(2-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82326580
N-(4-cyanophenyl)-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide
CID 41176479
2-[butan-2-yl(methylsulfonyl)amino]-N-(4-cyanophenyl)acetamide
CID 113148818
3-[[2-(2-chloroanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
CID 62852075
2-[2-cyanopropyl(ethyl)amino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 47069094

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-cyanoanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(4-cyanoanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid (CID 62852803) is 3-[[2-(4-cyanoanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(4-cyanoanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(4-cyanoanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid is CCN(CC(=O)Nc1ccc(C#N)cc1)CC(C)C(=O)O.
What is the InChIKey of 3-[[2-(4-cyanoanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid?
The InChIKey is DRNPKJAGLCOPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-18(9-11(2)15(20)21)10-14(19)17-13-6-4-12(8-16)5-7-13/h4-7,11H,3,9-10H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 3-[[2-(4-cyanoanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid?
3-[[2-(4-cyanoanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid has a molecular weight of 289.34 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-cyanoanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62852803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).