[2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate

C17H20N2O3 — CID 7958845

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate
SMILESN#CCN(C(=O)COC(=O)C1CCCCC1)c1ccccc1
InChIInChI=1S/C17H20N2O3/c18-11-12-19(15-9-5-2-6-10-15)16(20)13-22-17(21)14-7-3-1-4-8-14/h2,5-6,9-10,14H,1,3-4,7-8,12-13H2
InChIKeyIHRBZTGDXWAJAK-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.67
Rot. Bonds5

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate (PubChem CID 7958845) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate
PubChem CID7958845
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate
SMILESN#CCN(C(=O)COC(=O)C1CCCCC1)c1ccccc1
InChIInChI=1S/C17H20N2O3/c18-11-12-19(15-9-5-2-6-10-15)16(20)13-22-17(21)14-7-3-1-4-8-14/h2,5-6,9-10,14H,1,3-4,7-8,12-13H2
InChIKeyIHRBZTGDXWAJAK-UHFFFAOYSA-N
XLogP2.67
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-N-phenylcyclohexanecarboxamide
CID 82130138
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate
CID 55357629
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate
CID 55427378
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 7863913
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661354
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 2338179
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524791
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate
CID 7775974
2-[(3R)-3-aminopiperidin-1-yl]-N-(cyanomethyl)-N-phenylacetamide
CID 102984942
N-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide
CID 106672579
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7830664

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate (CID 7958845) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate is N#CCN(C(=O)COC(=O)C1CCCCC1)c1ccccc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate?
The InChIKey is IHRBZTGDXWAJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c18-11-12-19(15-9-5-2-6-10-15)16(20)13-22-17(21)14-7-3-1-4-8-14/h2,5-6,9-10,14H,1,3-4,7-8,12-13H2.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate is sourced from PubChem (CID 7958845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).