2-methyl-2-[2-(4-methylphenoxy)propanoylamino]cyclohexane-1-carboxylic acid

C18H25NO4 — CID 120545463

IUPAC2-methyl-2-[2-(4-methylphenoxy)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(OC(C)C(=O)NC2(C)CCCCC2C(=O)O)cc1
InChIInChI=1S/C18H25NO4/c1-12-7-9-14(10-8-12)23-13(2)16(20)19-18(3)11-5-4-6-15(18)17(21)22/h7-10,13,15H,4-6,11H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyJWFBCRUEIPEDSU-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.91
Rot. Bonds5

About 2-methyl-2-[2-(4-methylphenoxy)propanoylamino]cyclohexane-1-carboxylic acid

2-methyl-2-[2-(4-methylphenoxy)propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 120545463) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-methyl-2-[2-(4-methylphenoxy)propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(4-methylphenoxy)propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID120545463
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name2-methyl-2-[2-(4-methylphenoxy)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(OC(C)C(=O)NC2(C)CCCCC2C(=O)O)cc1
InChIInChI=1S/C18H25NO4/c1-12-7-9-14(10-8-12)23-13(2)16(20)19-18(3)11-5-4-6-15(18)17(21)22/h7-10,13,15H,4-6,11H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyJWFBCRUEIPEDSU-UHFFFAOYSA-N
XLogP2.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-fluorophenoxy)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120546441
2-methyl-2-[[2-(4-methylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120546221
2-[2-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120545978
1-[2-(4-methoxyphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 81164171
methyl 1-[2-(4-tert-butylphenoxy)propanoylamino]cyclopentane-1-carboxylate
CID 55572088
N-(4-methylcyclohexyl)-2-(4-methylphenoxy)propanamide
CID 42889091
N'-[2-(4-methylphenoxy)propanoyl]cyclopropanecarbohydrazide
CID 51165989
methyl 1-[2-(4-methoxyphenoxy)propanoylamino]cyclohexane-1-carboxylate
CID 46515245
(2S)-N-cyclopentyl-2-(4-phenylphenoxy)propanamide
CID 7868566
1-[2-(4-bromophenoxy)propanoylamino]cyclopropane-1-carboxylic acid
CID 65451169
N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-(4-methylphenoxy)propanamide
CID 114631230
2-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 120545135

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(4-methylphenoxy)propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-methyl-2-[2-(4-methylphenoxy)propanoylamino]cyclohexane-1-carboxylic acid (CID 120545463) is 2-methyl-2-[2-(4-methylphenoxy)propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-2-[2-(4-methylphenoxy)propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-methyl-2-[2-(4-methylphenoxy)propanoylamino]cyclohexane-1-carboxylic acid is Cc1ccc(OC(C)C(=O)NC2(C)CCCCC2C(=O)O)cc1.
What is the InChIKey of 2-methyl-2-[2-(4-methylphenoxy)propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is JWFBCRUEIPEDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-12-7-9-14(10-8-12)23-13(2)16(20)19-18(3)11-5-4-6-15(18)17(21)22/h7-10,13,15H,4-6,11H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-methyl-2-[2-(4-methylphenoxy)propanoylamino]cyclohexane-1-carboxylic acid?
2-methyl-2-[2-(4-methylphenoxy)propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(4-methylphenoxy)propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120545463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).