4-[5-chloro-2-(oxan-2-ylmethoxy)anilino]cyclohexane-1-carboxylic acid

C19H26ClNO4 — CID 122033171

IUPAC4-[5-chloro-2-(oxan-2-ylmethoxy)anilino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cc(Cl)ccc2OCC2CCCCO2)CC1
InChIInChI=1S/C19H26ClNO4/c20-14-6-9-18(25-12-16-3-1-2-10-24-16)17(11-14)21-15-7-4-13(5-8-15)19(22)23/h6,9,11,13,15-16,21H,1-5,7-8,10,12H2,(H,22,23)
InChIKeyJJGPFPGSLNRUFR-UHFFFAOYSA-N
MW367.87 g/mol
LogP4.34
Rot. Bonds6

About 4-[5-chloro-2-(oxan-2-ylmethoxy)anilino]cyclohexane-1-carboxylic acid

4-[5-chloro-2-(oxan-2-ylmethoxy)anilino]cyclohexane-1-carboxylic acid (PubChem CID 122033171) has the molecular formula C19H26ClNO4 and a molecular weight of 367.87 g/mol. Its IUPAC name is 4-[5-chloro-2-(oxan-2-ylmethoxy)anilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-chloro-2-(oxan-2-ylmethoxy)anilino]cyclohexane-1-carboxylic acid
PubChem CID122033171
Molecular FormulaC19H26ClNO4
Molecular Weight367.87 g/mol
Exact Mass367.16
IUPAC Name4-[5-chloro-2-(oxan-2-ylmethoxy)anilino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cc(Cl)ccc2OCC2CCCCO2)CC1
InChIInChI=1S/C19H26ClNO4/c20-14-6-9-18(25-12-16-3-1-2-10-24-16)17(11-14)21-15-7-4-13(5-8-15)19(22)23/h6,9,11,13,15-16,21H,1-5,7-8,10,12H2,(H,22,23)
InChIKeyJJGPFPGSLNRUFR-UHFFFAOYSA-N
XLogP4.34
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976807
3-amino-N-[5-chloro-2-[[(2R)-oxan-2-yl]methoxy]phenyl]pyrazine-2-carboxamide
CID 99823794
1-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-(2-hydroxyethyl)urea
CID 95265922
4-amino-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]butanamide;hydrochloride
CID 119300240
3-amino-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]cyclohexane-1-carboxamide
CID 119743204
N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 60576266
1-[5-chloro-2-[[(2S)-oxan-2-yl]methoxy]phenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 59158566
6-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]pyridine-2,6-dicarboxamide
CID 102561239
ethyl 4-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-4-oxobutanoate
CID 52505583
2-[[5-chloro-2-(oxan-2-ylmethoxy)phenyl]sulfonylamino]propanoic acid
CID 122068155
4-chloro-2-(oxan-2-ylmethoxy)aniline
CID 62306028
1-[4-[5-fluoro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]piperidin-1-yl]ethanone
CID 97332544

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(oxan-2-ylmethoxy)anilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-chloro-2-(oxan-2-ylmethoxy)anilino]cyclohexane-1-carboxylic acid (CID 122033171) is 4-[5-chloro-2-(oxan-2-ylmethoxy)anilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-chloro-2-(oxan-2-ylmethoxy)anilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-chloro-2-(oxan-2-ylmethoxy)anilino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2cc(Cl)ccc2OCC2CCCCO2)CC1.
What is the InChIKey of 4-[5-chloro-2-(oxan-2-ylmethoxy)anilino]cyclohexane-1-carboxylic acid?
The InChIKey is JJGPFPGSLNRUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO4/c20-14-6-9-18(25-12-16-3-1-2-10-24-16)17(11-14)21-15-7-4-13(5-8-15)19(22)23/h6,9,11,13,15-16,21H,1-5,7-8,10,12H2,(H,22,23).
What are the key properties of 4-[5-chloro-2-(oxan-2-ylmethoxy)anilino]cyclohexane-1-carboxylic acid?
4-[5-chloro-2-(oxan-2-ylmethoxy)anilino]cyclohexane-1-carboxylic acid has a molecular weight of 367.87 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(oxan-2-ylmethoxy)anilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122033171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).