4-(4-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid

C18H25NO3 — CID 82098816

IUPAC4-(4-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid
SMILESCc1ccc(C(=O)C(CC(=O)O)CN2CCCC(C)C2)cc1
InChIInChI=1S/C18H25NO3/c1-13-5-7-15(8-6-13)18(22)16(10-17(20)21)12-19-9-3-4-14(2)11-19/h5-8,14,16H,3-4,9-12H2,1-2H3,(H,20,21)
InChIKeyRNIYXPWTAVMZCH-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.00
Rot. Bonds6

About 4-(4-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid

4-(4-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid (PubChem CID 82098816) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid
PubChem CID82098816
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name4-(4-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid
SMILESCc1ccc(C(=O)C(CC(=O)O)CN2CCCC(C)C2)cc1
InChIInChI=1S/C18H25NO3/c1-13-5-7-15(8-6-13)18(22)16(10-17(20)21)12-19-9-3-4-14(2)11-19/h5-8,14,16H,3-4,9-12H2,1-2H3,(H,20,21)
InChIKeyRNIYXPWTAVMZCH-UHFFFAOYSA-N
XLogP3.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(4-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methylphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid
CID 82098824
1-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 5043058
4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid
CID 13082308
4-oxo-3-(piperidin-1-ylmethyl)-4-pyridin-4-ylbutanoic acid
CID 22467013
3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid
CID 154173226
3-(cyclohexylamino)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 82322304
(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperidine
CID 51531591
2-(3-methylpiperidin-1-yl)-1-(4-phenylphenyl)ethanone
CID 82051048
1-(2,4-dimethylphenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 43219443
N-methyl-N-[(4-methylphenyl)methyl]-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 30379432
1-(3-methylpiperidin-1-yl)propan-2-yl benzoate;hydrochloride
CID 138401154
N-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide
CID 1118538

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-(4-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid (CID 82098816) is 4-(4-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-(4-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid is Cc1ccc(C(=O)C(CC(=O)O)CN2CCCC(C)C2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid?
The InChIKey is RNIYXPWTAVMZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13-5-7-15(8-6-13)18(22)16(10-17(20)21)12-19-9-3-4-14(2)11-19/h5-8,14,16H,3-4,9-12H2,1-2H3,(H,20,21).
What are the key properties of 4-(4-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid?
4-(4-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid has a molecular weight of 303.40 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 82098816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).