3-cyclohexyl-4-(2-ethyl-6-methylanilino)-3-methyl-4-oxobutanoic acid

C20H29NO3 — CID 119107584

IUPAC3-cyclohexyl-4-(2-ethyl-6-methylanilino)-3-methyl-4-oxobutanoic acid
SMILESCCc1cccc(C)c1NC(=O)C(C)(CC(=O)O)C1CCCCC1
InChIInChI=1S/C20H29NO3/c1-4-15-10-8-9-14(2)18(15)21-19(24)20(3,13-17(22)23)16-11-6-5-7-12-16/h8-10,16H,4-7,11-13H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyWBOPGWHWQNLLSH-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.56
Rot. Bonds6

About 3-cyclohexyl-4-(2-ethyl-6-methylanilino)-3-methyl-4-oxobutanoic acid

3-cyclohexyl-4-(2-ethyl-6-methylanilino)-3-methyl-4-oxobutanoic acid (PubChem CID 119107584) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-cyclohexyl-4-(2-ethyl-6-methylanilino)-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-4-(2-ethyl-6-methylanilino)-3-methyl-4-oxobutanoic acid
PubChem CID119107584
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name3-cyclohexyl-4-(2-ethyl-6-methylanilino)-3-methyl-4-oxobutanoic acid
SMILESCCc1cccc(C)c1NC(=O)C(C)(CC(=O)O)C1CCCCC1
InChIInChI=1S/C20H29NO3/c1-4-15-10-8-9-14(2)18(15)21-19(24)20(3,13-17(22)23)16-11-6-5-7-12-16/h8-10,16H,4-7,11-13H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyWBOPGWHWQNLLSH-UHFFFAOYSA-N
XLogP4.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclohexyl-4-(2,6-difluoroanilino)-3-methyl-4-oxobutanoic acid
CID 119107588
(3R)-3-cyclohexyl-3-methyl-4-[3-methyl-2-(methylcarbamoyl)anilino]-4-oxobutanoic acid
CID 99773757
N-cycloheptyl-N'-(2-ethyl-6-methylphenyl)-2,2-dimethylpropanediamide
CID 108966096
(3S)-4-(3-acetamido-2-methylanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 99773750
4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 119107564
3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82814205
1-cyclohexyl-3-(2-ethyl-6-methylphenyl)urea
CID 3326830
3-cyclohexyl-4-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-4-oxobutanoic acid
CID 119107600
4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 119107571
3-cyclohexyl-3-methyl-4-(2-methyl-4-nitroanilino)-4-oxobutanoic acid
CID 119107589
N-(2-ethyl-6-methylphenyl)azepane-2-carboxamide
CID 64562791
3-cyclohexyl-4-[2-(cyclopropylcarbamoyl)anilino]-3-methyl-4-oxobutanoic acid
CID 119107581

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-(2-ethyl-6-methylanilino)-3-methyl-4-oxobutanoic acid?
The IUPAC name of 3-cyclohexyl-4-(2-ethyl-6-methylanilino)-3-methyl-4-oxobutanoic acid (CID 119107584) is 3-cyclohexyl-4-(2-ethyl-6-methylanilino)-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 3-cyclohexyl-4-(2-ethyl-6-methylanilino)-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 3-cyclohexyl-4-(2-ethyl-6-methylanilino)-3-methyl-4-oxobutanoic acid is CCc1cccc(C)c1NC(=O)C(C)(CC(=O)O)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-4-(2-ethyl-6-methylanilino)-3-methyl-4-oxobutanoic acid?
The InChIKey is WBOPGWHWQNLLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-4-15-10-8-9-14(2)18(15)21-19(24)20(3,13-17(22)23)16-11-6-5-7-12-16/h8-10,16H,4-7,11-13H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 3-cyclohexyl-4-(2-ethyl-6-methylanilino)-3-methyl-4-oxobutanoic acid?
3-cyclohexyl-4-(2-ethyl-6-methylanilino)-3-methyl-4-oxobutanoic acid has a molecular weight of 331.46 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-(2-ethyl-6-methylanilino)-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 119107584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).