[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate

C17H18F2N2O4 — CID 7291016

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESN#CC1(NC(=O)COC(=O)c2ccc(OC(F)F)cc2)CCCCC1
InChIInChI=1S/C17H18F2N2O4/c18-16(19)25-13-6-4-12(5-7-13)15(23)24-10-14(22)21-17(11-20)8-2-1-3-9-17/h4-7,16H,1-3,8-10H2,(H,21,22)
InChIKeyQZGPTDMJOGYJHF-UHFFFAOYSA-N
MW352.34 g/mol
LogP2.79
Rot. Bonds6

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate (PubChem CID 7291016) has the molecular formula C17H18F2N2O4 and a molecular weight of 352.34 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
PubChem CID7291016
Molecular FormulaC17H18F2N2O4
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESN#CC1(NC(=O)COC(=O)c2ccc(OC(F)F)cc2)CCCCC1
InChIInChI=1S/C17H18F2N2O4/c18-16(19)25-13-6-4-12(5-7-13)15(23)24-10-14(22)21-17(11-20)8-2-1-3-9-17/h4-7,16H,1-3,8-10H2,(H,21,22)
InChIKeyQZGPTDMJOGYJHF-UHFFFAOYSA-N
XLogP2.79
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194275
N-(1-cyanocyclohexyl)-2-[4-(difluoromethoxy)anilino]acetamide
CID 36586094
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609690
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783889
N-(1-cyanocyclohexyl)-3-[4-(difluoromethoxy)phenyl]propanamide
CID 86922934
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834014
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386923
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 7844423
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7735064
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501246
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445641
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 46794010

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate (CID 7291016) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate is N#CC1(NC(=O)COC(=O)c2ccc(OC(F)F)cc2)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The InChIKey is QZGPTDMJOGYJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O4/c18-16(19)25-13-6-4-12(5-7-13)15(23)24-10-14(22)21-17(11-20)8-2-1-3-9-17/h4-7,16H,1-3,8-10H2,(H,21,22).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate has a molecular weight of 352.34 g/mol, XLogP of 2.79, 6 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] 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 7291016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).