1-[[2-(4-hydroxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid

C16H21NO4 — CID 120540141

IUPAC1-[[2-(4-hydroxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)Cc1ccc(O)cc1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C16H21NO4/c1-17(16(15(20)21)9-3-2-4-10-16)14(19)11-12-5-7-13(18)8-6-12/h5-8,18H,2-4,9-11H2,1H3,(H,20,21)
InChIKeyCAFMGZNAVGDHLQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.18
Rot. Bonds4

About 1-[[2-(4-hydroxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid

1-[[2-(4-hydroxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120540141) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[[2-(4-hydroxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(4-hydroxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid
PubChem CID120540141
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[[2-(4-hydroxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)Cc1ccc(O)cc1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C16H21NO4/c1-17(16(15(20)21)9-3-2-4-10-16)14(19)11-12-5-7-13(18)8-6-12/h5-8,18H,2-4,9-11H2,1H3,(H,20,21)
InChIKeyCAFMGZNAVGDHLQ-UHFFFAOYSA-N
XLogP2.18
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-(3,4-difluorophenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120539989
1-[methyl-(2-phenylmethoxyacetyl)amino]cyclohexane-1-carboxylic acid
CID 120540070
1-[methyl(3-thiophen-3-ylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 120539458
1-[[2-(2,5-dimethoxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120690006
1-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120540458
1-[methyl-(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120539343
1-[[2-(4-fluorophenoxy)acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120540025
1-[methyl-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120539918
1-[hexanoyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 120539722
1-[1-(dimethylamino)cycloheptyl]-2-(4-methylphenyl)ethanone
CID 79075079
1-[3-(2,5-dimethoxyphenyl)propanoyl-methylamino]cyclohexane-1-carboxylic acid
CID 120539314
1-[methyl-(2-propylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120539931

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-hydroxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-(4-hydroxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid (CID 120540141) is 1-[[2-(4-hydroxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(4-hydroxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(4-hydroxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid is CN(C(=O)Cc1ccc(O)cc1)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[2-(4-hydroxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is CAFMGZNAVGDHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-17(16(15(20)21)9-3-2-4-10-16)14(19)11-12-5-7-13(18)8-6-12/h5-8,18H,2-4,9-11H2,1H3,(H,20,21).
What are the key properties of 1-[[2-(4-hydroxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid?
1-[[2-(4-hydroxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-hydroxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120540141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).