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

C21H21N3O4 — CID 122077652

IUPAC4-[[4-(2-cyanophenoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccccc1Oc1ccc(NC(=O)NC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C21H21N3O4/c22-13-15-3-1-2-4-19(15)28-18-11-9-17(10-12-18)24-21(27)23-16-7-5-14(6-8-16)20(25)26/h1-4,9-12,14,16H,5-8H2,(H,25,26)(H2,23,24,27)
InChIKeyYLISFKDODISJDO-UHFFFAOYSA-N
MW379.42 g/mol
LogP4.12
Rot. Bonds5

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

4-[[4-(2-cyanophenoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122077652) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[[4-(2-cyanophenoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(2-cyanophenoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122077652
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name4-[[4-(2-cyanophenoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccccc1Oc1ccc(NC(=O)NC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C21H21N3O4/c22-13-15-3-1-2-4-19(15)28-18-11-9-17(10-12-18)24-21(27)23-16-7-5-14(6-8-16)20(25)26/h1-4,9-12,14,16H,5-8H2,(H,25,26)(H2,23,24,27)
InChIKeyYLISFKDODISJDO-UHFFFAOYSA-N
XLogP4.12
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(2-carbamoylphenoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122086156
4-[(3-phenoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122084514
4-[2-(2-cyanophenoxy)propanoylamino]cyclohexane-1-carboxylic acid
CID 119230368
2-[4-(2-cyanophenoxy)anilino]-N-(cyclopentylcarbamoyl)propanamide
CID 47486362
1-cyclobutyl-3-(4-phenoxyphenyl)urea
CID 23959001
1-[4-(2-cyanophenoxy)phenyl]-3-(3-methylbutan-2-yl)urea
CID 60576984
cis-(1R,3S)-3-(phenylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106321479
4-[[6-(4-methylphenoxy)-3-pyridinyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122076375
4-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122075157
4-[(3-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190108
1-[4-(2,6-dicyanophenoxy)phenyl]-3-phenylurea
CID 2805877
4-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122076103

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-cyanophenoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(2-cyanophenoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122077652) is 4-[[4-(2-cyanophenoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(2-cyanophenoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(2-cyanophenoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid is N#Cc1ccccc1Oc1ccc(NC(=O)NC2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[[4-(2-cyanophenoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is YLISFKDODISJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c22-13-15-3-1-2-4-19(15)28-18-11-9-17(10-12-18)24-21(27)23-16-7-5-14(6-8-16)20(25)26/h1-4,9-12,14,16H,5-8H2,(H,25,26)(H2,23,24,27).
What are the key properties of 4-[[4-(2-cyanophenoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[4-(2-cyanophenoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-cyanophenoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122077652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).