[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate

C16H20N2O3 — CID 8957073

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate
SMILESCC(C)CCC(=O)OCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C16H20N2O3/c1-12(2)3-8-16(20)21-11-15(19)18-14-6-4-13(5-7-14)9-10-17/h4-7,12H,3,8-9,11H2,1-2H3,(H,18,19)
InChIKeyQARFQLSXGUFUJQ-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.67
Rot. Bonds7

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate (PubChem CID 8957073) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate
PubChem CID8957073
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate
SMILESCC(C)CCC(=O)OCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C16H20N2O3/c1-12(2)3-8-16(20)21-11-15(19)18-14-6-4-13(5-7-14)9-10-17/h4-7,12H,3,8-9,11H2,1-2H3,(H,18,19)
InChIKeyQARFQLSXGUFUJQ-UHFFFAOYSA-N
XLogP2.67
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate 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-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 8860626
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948840
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 7604984
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 8938076
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7605088
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7604330
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 7605031
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 33197301
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 8947436
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 8941088
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 8871895
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-pent-2-enoate
CID 8782427

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate (CID 8957073) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate is CC(C)CCC(=O)OCC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate?
The InChIKey is QARFQLSXGUFUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12(2)3-8-16(20)21-11-15(19)18-14-6-4-13(5-7-14)9-10-17/h4-7,12H,3,8-9,11H2,1-2H3,(H,18,19).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate has a molecular weight of 288.35 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate is sourced from PubChem (CID 8957073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).