[1-(4-cyanophenyl)-2-(cyclopropylamino)-2-oxoethyl] 3-cyclohexylpropanoate

C21H26N2O3 — CID 10473330

IUPAC[1-(4-cyanophenyl)-2-(cyclopropylamino)-2-oxoethyl] 3-cyclohexylpropanoate
SMILESN#Cc1ccc(C(OC(=O)CCC2CCCCC2)C(=O)NC2CC2)cc1
InChIInChI=1S/C21H26N2O3/c22-14-16-6-9-17(10-7-16)20(21(25)23-18-11-12-18)26-19(24)13-8-15-4-2-1-3-5-15/h6-7,9-10,15,18,20H,1-5,8,11-13H2,(H,23,25)
InChIKeyIOPHHINISDNMCU-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.78
Rot. Bonds7

About [1-(4-cyanophenyl)-2-(cyclopropylamino)-2-oxoethyl] 3-cyclohexylpropanoate

[1-(4-cyanophenyl)-2-(cyclopropylamino)-2-oxoethyl] 3-cyclohexylpropanoate (PubChem CID 10473330) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [1-(4-cyanophenyl)-2-(cyclopropylamino)-2-oxoethyl] 3-cyclohexylpropanoate.

Molecular Properties

Compound Name[1-(4-cyanophenyl)-2-(cyclopropylamino)-2-oxoethyl] 3-cyclohexylpropanoate
PubChem CID10473330
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[1-(4-cyanophenyl)-2-(cyclopropylamino)-2-oxoethyl] 3-cyclohexylpropanoate
SMILESN#Cc1ccc(C(OC(=O)CCC2CCCCC2)C(=O)NC2CC2)cc1
InChIInChI=1S/C21H26N2O3/c22-14-16-6-9-17(10-7-16)20(21(25)23-18-11-12-18)26-19(24)13-8-15-4-2-1-3-5-15/h6-7,9-10,15,18,20H,1-5,8,11-13H2,(H,23,25)
InChIKeyIOPHHINISDNMCU-UHFFFAOYSA-N
XLogP3.78
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl] acetate
CID 648812
(2R)-2-(4-cyanophenoxy)-N-cyclopropyl-2-(4-fluorophenyl)acetamide
CID 42488371
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-cyclopentylpropanoate
CID 78536179
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate
CID 8580447
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8636320
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 16588990
2-[1-(4-cyanophenyl)ethylamino]-N-cyclopropylpropanamide
CID 54936564
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(2-fluorophenyl)propanoate
CID 8514509
(2-amino-2-oxo-1-phenylethyl) 4-cyclohexylbutanoate
CID 43038716
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 8601310
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 16589178
2-(4-cyanophenoxy)-N-[1-(cyclopentylmethyl)piperidin-4-yl]propanamide
CID 47083560

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyanophenyl)-2-(cyclopropylamino)-2-oxoethyl] 3-cyclohexylpropanoate?
The IUPAC name of [1-(4-cyanophenyl)-2-(cyclopropylamino)-2-oxoethyl] 3-cyclohexylpropanoate (CID 10473330) is [1-(4-cyanophenyl)-2-(cyclopropylamino)-2-oxoethyl] 3-cyclohexylpropanoate.
What is the SMILES notation for [1-(4-cyanophenyl)-2-(cyclopropylamino)-2-oxoethyl] 3-cyclohexylpropanoate?
The canonical SMILES for [1-(4-cyanophenyl)-2-(cyclopropylamino)-2-oxoethyl] 3-cyclohexylpropanoate is N#Cc1ccc(C(OC(=O)CCC2CCCCC2)C(=O)NC2CC2)cc1.
What is the InChIKey of [1-(4-cyanophenyl)-2-(cyclopropylamino)-2-oxoethyl] 3-cyclohexylpropanoate?
The InChIKey is IOPHHINISDNMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c22-14-16-6-9-17(10-7-16)20(21(25)23-18-11-12-18)26-19(24)13-8-15-4-2-1-3-5-15/h6-7,9-10,15,18,20H,1-5,8,11-13H2,(H,23,25).
What are the key properties of [1-(4-cyanophenyl)-2-(cyclopropylamino)-2-oxoethyl] 3-cyclohexylpropanoate?
[1-(4-cyanophenyl)-2-(cyclopropylamino)-2-oxoethyl] 3-cyclohexylpropanoate has a molecular weight of 354.45 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyanophenyl)-2-(cyclopropylamino)-2-oxoethyl] 3-cyclohexylpropanoate is sourced from PubChem (CID 10473330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).