4-[3-(1-methoxyethyl)anilino]cyclohexane-1-carboxylic acid

C16H23NO3 — CID 122029796

IUPAC4-[3-(1-methoxyethyl)anilino]cyclohexane-1-carboxylic acid
SMILESCOC(C)c1cccc(NC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C16H23NO3/c1-11(20-2)13-4-3-5-15(10-13)17-14-8-6-12(7-9-14)16(18)19/h3-5,10-12,14,17H,6-9H2,1-2H3,(H,18,19)
InChIKeyCILCQYFPNBCVKC-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.45
Rot. Bonds5

About 4-[3-(1-methoxyethyl)anilino]cyclohexane-1-carboxylic acid

4-[3-(1-methoxyethyl)anilino]cyclohexane-1-carboxylic acid (PubChem CID 122029796) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[3-(1-methoxyethyl)anilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(1-methoxyethyl)anilino]cyclohexane-1-carboxylic acid
PubChem CID122029796
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[3-(1-methoxyethyl)anilino]cyclohexane-1-carboxylic acid
SMILESCOC(C)c1cccc(NC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C16H23NO3/c1-11(20-2)13-4-3-5-15(10-13)17-14-8-6-12(7-9-14)16(18)19/h3-5,10-12,14,17H,6-9H2,1-2H3,(H,18,19)
InChIKeyCILCQYFPNBCVKC-UHFFFAOYSA-N
XLogP3.45
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-ethylsulfanylanilino)cyclohexane-1-carboxylic acid
CID 122029853
4-(3-cyclopentyloxyanilino)cyclohexane-1-carboxylic acid
CID 122029500
4-[3-(3-hydroxy-3-phenylpropyl)anilino]cyclohexane-1-carboxylic acid
CID 122029806
4-[[3-(difluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122078754
4-(3,4-dichloroanilino)cyclohexane-1-carboxylic acid
CID 112753567
N-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-N'-[3-[(1R)-1-methoxyethyl]phenyl]oxamide
CID 98765324
N-[3-[(1S)-1-methoxyethyl]phenyl]-1-(pyridin-4-ylmethyl)piperidin-4-amine
CID 97339246
N-(3-methoxycyclobutyl)-3-propan-2-ylaniline
CID 104870345
4-[3-(2,2,2-trifluoroethyl)anilino]cyclohexane-1-carboxylic acid
CID 122029899
1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(1R)-1-methoxyethyl]phenyl]urea
CID 124733086
4-[(1-methoxyisoquinolin-6-yl)amino]cyclohexane-1-carboxylic acid
CID 122035055
4-[3-(2-oxoazetidin-1-yl)anilino]cyclohexane-1-carboxylic acid
CID 122033690

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-methoxyethyl)anilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(1-methoxyethyl)anilino]cyclohexane-1-carboxylic acid (CID 122029796) is 4-[3-(1-methoxyethyl)anilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(1-methoxyethyl)anilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(1-methoxyethyl)anilino]cyclohexane-1-carboxylic acid is COC(C)c1cccc(NC2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[3-(1-methoxyethyl)anilino]cyclohexane-1-carboxylic acid?
The InChIKey is CILCQYFPNBCVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(20-2)13-4-3-5-15(10-13)17-14-8-6-12(7-9-14)16(18)19/h3-5,10-12,14,17H,6-9H2,1-2H3,(H,18,19).
What are the key properties of 4-[3-(1-methoxyethyl)anilino]cyclohexane-1-carboxylic acid?
4-[3-(1-methoxyethyl)anilino]cyclohexane-1-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-methoxyethyl)anilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122029796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).