[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate

C22H30N2O4 — CID 7855996

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
SMILESCC(C)(C)c1ccc(OCCC(=O)OCC(=O)NC2(C#N)CCCCC2)cc1
InChIInChI=1S/C22H30N2O4/c1-21(2,3)17-7-9-18(10-8-17)27-14-11-20(26)28-15-19(25)24-22(16-23)12-5-4-6-13-22/h7-10H,4-6,11-15H2,1-3H3,(H,24,25)
InChIKeyUVJPHSSAJAMRNX-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.64
Rot. Bonds7

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate (PubChem CID 7855996) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
PubChem CID7855996
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
SMILESCC(C)(C)c1ccc(OCCC(=O)OCC(=O)NC2(C#N)CCCCC2)cc1
InChIInChI=1S/C22H30N2O4/c1-21(2,3)17-7-9-18(10-8-17)27-14-11-20(26)28-15-19(25)24-22(16-23)12-5-4-6-13-22/h7-10H,4-6,11-15H2,1-3H3,(H,24,25)
InChIKeyUVJPHSSAJAMRNX-UHFFFAOYSA-N
XLogP3.64
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate with MolForge

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147332
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 7841982
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855794
N-(1-cyanocyclohexyl)-2-[4-(methylamino)phenoxy]acetamide
CID 61026920
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194275
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 7659084
N-(1-cyanocyclohexyl)-2-(4-methylsulfonylphenoxy)acetamide
CID 51174585
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524295
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528080
N-(1-cyanocyclopentyl)-4-phenoxybutanamide
CID 86978972
2-[4-(4-tert-butyl-1,3-thiazol-2-yl)phenoxy]-N-(1-cyanocyclohexyl)acetamide
CID 8552136
[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 9329071

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate (CID 7855996) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate is CC(C)(C)c1ccc(OCCC(=O)OCC(=O)NC2(C#N)CCCCC2)cc1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The InChIKey is UVJPHSSAJAMRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-21(2,3)17-7-9-18(10-8-17)27-14-11-20(26)28-15-19(25)24-22(16-23)12-5-4-6-13-22/h7-10H,4-6,11-15H2,1-3H3,(H,24,25).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate has a molecular weight of 386.49 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate is sourced from PubChem (CID 7855996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).