[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl] acetate

C17H20N2O3 — CID 648812

IUPAC[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl] acetate
SMILESCC(=O)OC(C(=O)NC1CCCCC1)c1ccc(C#N)cc1
InChIInChI=1S/C17H20N2O3/c1-12(20)22-16(14-9-7-13(11-18)8-10-14)17(21)19-15-5-3-2-4-6-15/h7-10,15-16H,2-6H2,1H3,(H,19,21)
InChIKeyHOPMVEQCMJSHRY-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.61
Rot. Bonds4

About [1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl] acetate

[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl] acetate (PubChem CID 648812) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is [1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl] acetate
PubChem CID648812
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl] acetate
SMILESCC(=O)OC(C(=O)NC1CCCCC1)c1ccc(C#N)cc1
InChIInChI=1S/C17H20N2O3/c1-12(20)22-16(14-9-7-13(11-18)8-10-14)17(21)19-15-5-3-2-4-6-15/h7-10,15-16H,2-6H2,1H3,(H,19,21)
InChIKeyHOPMVEQCMJSHRY-UHFFFAOYSA-N
XLogP2.61
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-cyanophenyl)-2-(cyclopropylamino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 10473330
(2R)-2-(4-cyanophenoxy)-N-cyclopropyl-2-(4-fluorophenyl)acetamide
CID 42488371
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8636320
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 26761509
(2R)-N-cyclohexyl-2-methoxy-2-phenylacetamide
CID 101462807
2-(4-cyanophenyl)-N-cyclohexyl-2-oxoacetamide
CID 24853690
2-[1-(4-cyanophenyl)ethylamino]-N-cyclopropylpropanamide
CID 54936564
1-(4-cyanophenyl)-3-cyclohexyl-1-methylurea
CID 62981204
1-(4-cyanophenyl)prop-2-ynyl acetate
CID 85427514
2-(4-cyano-2-methoxyphenoxy)-N-cyclohexylpropanamide
CID 4808213
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679422
[2-(cycloheptylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2351080

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl] acetate?
The IUPAC name of [1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl] acetate (CID 648812) is [1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl] acetate.
What is the SMILES notation for [1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl] acetate?
The canonical SMILES for [1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl] acetate is CC(=O)OC(C(=O)NC1CCCCC1)c1ccc(C#N)cc1.
What is the InChIKey of [1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl] acetate?
The InChIKey is HOPMVEQCMJSHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-12(20)22-16(14-9-7-13(11-18)8-10-14)17(21)19-15-5-3-2-4-6-15/h7-10,15-16H,2-6H2,1H3,(H,19,21).
What are the key properties of [1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl] acetate?
[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl] acetate has a molecular weight of 300.36 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl] acetate is sourced from PubChem (CID 648812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).