2-[3-(2,5-dimethoxyphenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid

C19H27NO5 — CID 120545156

IUPAC2-[3-(2,5-dimethoxyphenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
SMILESCOc1ccc(OC)c(CCC(=O)NC2(C)CCCCC2C(=O)O)c1
InChIInChI=1S/C19H27NO5/c1-19(11-5-4-6-15(19)18(22)23)20-17(21)10-7-13-12-14(24-2)8-9-16(13)25-3/h8-9,12,15H,4-7,10-11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyZNHAZDFJDHLYEN-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.79
Rot. Bonds7

About 2-[3-(2,5-dimethoxyphenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid

2-[3-(2,5-dimethoxyphenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 120545156) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[3-(2,5-dimethoxyphenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2,5-dimethoxyphenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
PubChem CID120545156
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name2-[3-(2,5-dimethoxyphenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
SMILESCOc1ccc(OC)c(CCC(=O)NC2(C)CCCCC2C(=O)O)c1
InChIInChI=1S/C19H27NO5/c1-19(11-5-4-6-15(19)18(22)23)20-17(21)10-7-13-12-14(24-2)8-9-16(13)25-3/h8-9,12,15H,4-7,10-11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyZNHAZDFJDHLYEN-UHFFFAOYSA-N
XLogP2.79
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2,5-dimethoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 119230134
2-[3-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120546495
2-[[2-[(3-methoxybenzoyl)amino]acetyl]amino]-2-methylcyclohexane-1-carboxylic acid
CID 120545609
2-[3-(1H-indol-3-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120546197
2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120546506
2-(butanoylamino)-2-methylcyclohexane-1-carboxylic acid
CID 120545841
2-methyl-2-[3-(2-methylpyrazol-3-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 120546524
3-(2,5-dimethoxyphenyl)propanoyl chloride
CID 121219721
2-methyl-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]cyclohexane-1-carboxylic acid
CID 120545359
N-(1-adamantylmethyl)-3-(2,5-dimethoxyphenyl)propanamide
CID 46563293
2-[[2-(2-ethylphenoxy)acetyl]amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546195
(2R)-1-[3-(2,5-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119372093

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dimethoxyphenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[3-(2,5-dimethoxyphenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid (CID 120545156) is 2-[3-(2,5-dimethoxyphenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(2,5-dimethoxyphenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[3-(2,5-dimethoxyphenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid is COc1ccc(OC)c(CCC(=O)NC2(C)CCCCC2C(=O)O)c1.
What is the InChIKey of 2-[3-(2,5-dimethoxyphenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is ZNHAZDFJDHLYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-19(11-5-4-6-15(19)18(22)23)20-17(21)10-7-13-12-14(24-2)8-9-16(13)25-3/h8-9,12,15H,4-7,10-11H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-[3-(2,5-dimethoxyphenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid?
2-[3-(2,5-dimethoxyphenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dimethoxyphenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 120545156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).