2-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid

C18H25NO3 — CID 82138947

IUPAC2-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid
SMILESCc1ccc(C)c(C(CC(=O)N2CCC(C)CC2)C(=O)O)c1
InChIInChI=1S/C18H25NO3/c1-12-6-8-19(9-7-12)17(20)11-16(18(21)22)15-10-13(2)4-5-14(15)3/h4-5,10,12,16H,6-9,11H2,1-3H3,(H,21,22)
InChIKeyWFMKOWWQEOVJHA-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.12
Rot. Bonds4

About 2-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid

2-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid (PubChem CID 82138947) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid
PubChem CID82138947
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name2-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid
SMILESCc1ccc(C)c(C(CC(=O)N2CCC(C)CC2)C(=O)O)c1
InChIInChI=1S/C18H25NO3/c1-12-6-8-19(9-7-12)17(20)11-16(18(21)22)15-10-13(2)4-5-14(15)3/h4-5,10,12,16H,6-9,11H2,1-3H3,(H,21,22)
InChIKeyWFMKOWWQEOVJHA-UHFFFAOYSA-N
XLogP3.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclopropyl-2-(2,5-dimethylphenyl)acetic acid
CID 82024066
1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 106838819
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251
4-[4-[2-(methylamino)-2-oxoethyl]piperidin-1-yl]-2-(4-methylphenyl)-4-oxobutanoic acid
CID 146106718
2-(N-ethyl-2,4-dimethylanilino)-1-(4-methylpiperidin-1-yl)ethanone
CID 60524839
N-(2,5-dimethylphenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113142126
1-(2,5-dimethylphenyl)-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 82021677
2-(5-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 79141608
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8744611
N-(2,5-dimethylphenyl)-4-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1339263
2-(3,4-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 797864
2-(6-methyl-1-benzofuran-3-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 18872267

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 2-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid (CID 82138947) is 2-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 2-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid is Cc1ccc(C)c(C(CC(=O)N2CCC(C)CC2)C(=O)O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid?
The InChIKey is WFMKOWWQEOVJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12-6-8-19(9-7-12)17(20)11-16(18(21)22)15-10-13(2)4-5-14(15)3/h4-5,10,12,16H,6-9,11H2,1-3H3,(H,21,22).
What are the key properties of 2-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid?
2-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid has a molecular weight of 303.40 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 82138947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).