4-[2-(2-cyanophenoxy)propanoylamino]cyclohexane-1-carboxylic acid

C17H20N2O4 — CID 119230368

IUPAC4-[2-(2-cyanophenoxy)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCC(Oc1ccccc1C#N)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H20N2O4/c1-11(23-15-5-3-2-4-13(15)10-18)16(20)19-14-8-6-12(7-9-14)17(21)22/h2-5,11-12,14H,6-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyZPSZCYVIHFNNLN-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.09
Rot. Bonds5

About 4-[2-(2-cyanophenoxy)propanoylamino]cyclohexane-1-carboxylic acid

4-[2-(2-cyanophenoxy)propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 119230368) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[2-(2-cyanophenoxy)propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-cyanophenoxy)propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID119230368
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name4-[2-(2-cyanophenoxy)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCC(Oc1ccccc1C#N)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H20N2O4/c1-11(23-15-5-3-2-4-13(15)10-18)16(20)19-14-8-6-12(7-9-14)17(21)22/h2-5,11-12,14H,6-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyZPSZCYVIHFNNLN-UHFFFAOYSA-N
XLogP2.09
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,3S)-3-[2-(2-cyanophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120677894
cis-(1R,3S)-3-[2-(2-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 106320893
2-(4-amino-2-cyanophenoxy)-N-cyclopropylpropanamide
CID 61269208
2-(2-cyanophenoxy)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)propanamide
CID 110903565
4-[[4-(2-cyanophenoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122077652
(2R)-2-(2-cyanophenoxy)-N-[(1S,2S)-2-(2-methoxyphenyl)cyclopropyl]propanamide
CID 100839950
2-(2-cyanophenoxy)-N',N'-diphenylpropanehydrazide
CID 46597620
methyl 2-(2-cyanophenoxy)propanoate
CID 21465360
2-(2-cyanophenoxy)-N-methylsulfonylpropanamide
CID 47232876
(2S)-1-[(2R)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 95766785
(2S)-1-[(2S)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 95766784
2-(2-cyanophenoxy)-N-[(2S)-2-hydroxypropyl]propanamide
CID 83030552

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyanophenoxy)propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(2-cyanophenoxy)propanoylamino]cyclohexane-1-carboxylic acid (CID 119230368) is 4-[2-(2-cyanophenoxy)propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2-cyanophenoxy)propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(2-cyanophenoxy)propanoylamino]cyclohexane-1-carboxylic acid is CC(Oc1ccccc1C#N)C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[2-(2-cyanophenoxy)propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is ZPSZCYVIHFNNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11(23-15-5-3-2-4-13(15)10-18)16(20)19-14-8-6-12(7-9-14)17(21)22/h2-5,11-12,14H,6-9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-[2-(2-cyanophenoxy)propanoylamino]cyclohexane-1-carboxylic acid?
4-[2-(2-cyanophenoxy)propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyanophenoxy)propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119230368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).