4-[1-(2-fluoro-6-methoxyphenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid

C17H23FN2O4 — CID 122003838

IUPAC4-[1-(2-fluoro-6-methoxyphenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(F)c1C(C)NC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H23FN2O4/c1-10(15-13(18)4-3-5-14(15)24-2)19-17(23)20-12-8-6-11(7-9-12)16(21)22/h3-5,10-12H,6-9H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyJOMUMYJMAJKGDK-UHFFFAOYSA-N
MW338.38 g/mol
LogP2.84
Rot. Bonds5

About 4-[1-(2-fluoro-6-methoxyphenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid

4-[1-(2-fluoro-6-methoxyphenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122003838) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is 4-[1-(2-fluoro-6-methoxyphenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2-fluoro-6-methoxyphenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122003838
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name4-[1-(2-fluoro-6-methoxyphenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(F)c1C(C)NC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H23FN2O4/c1-10(15-13(18)4-3-5-14(15)24-2)19-17(23)20-12-8-6-11(7-9-12)16(21)22/h3-5,10-12H,6-9H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyJOMUMYJMAJKGDK-UHFFFAOYSA-N
XLogP2.84
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-3-[(1R,2S)-2-hydroxycyclohexyl]urea
CID 97020554
1-cyclopropyl-3-(2-fluoro-6-methoxyphenyl)urea
CID 126785956
4-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122017282
1-[(1R)-1-(2-fluoro-6-methoxyphenyl)ethyl]-3-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]urea
CID 99107240
cis-(1S,3R)-3-[(2-fluoro-6-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120675723
1-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3-(2-hydroxyethyl)urea
CID 111474132
4-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122017510
1-[(1R)-1-(2-fluoro-6-methoxyphenyl)ethyl]-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 95968288
4-[[1-(4-fluorophenyl)-1-methoxypropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122008720
(2S,4S)-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120636090
(2S,4S)-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 120636091
1-[(1R)-1-(2-fluoro-6-methoxyphenyl)ethyl]-3-[(4R)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
CID 124855059

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-fluoro-6-methoxyphenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-(2-fluoro-6-methoxyphenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122003838) is 4-[1-(2-fluoro-6-methoxyphenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-(2-fluoro-6-methoxyphenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-(2-fluoro-6-methoxyphenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid is COc1cccc(F)c1C(C)NC(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[1-(2-fluoro-6-methoxyphenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is JOMUMYJMAJKGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-10(15-13(18)4-3-5-14(15)24-2)19-17(23)20-12-8-6-11(7-9-12)16(21)22/h3-5,10-12H,6-9H2,1-2H3,(H,21,22)(H2,19,20,23).
What are the key properties of 4-[1-(2-fluoro-6-methoxyphenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[1-(2-fluoro-6-methoxyphenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 338.38 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-fluoro-6-methoxyphenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122003838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).