5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4-dimethylbenzoic acid

C23H26N2O2 — CID 158700004

IUPAC5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1CC1CCN(c2ccccc2C#N)CC1C
InChIInChI=1S/C23H26N2O2/c1-15-10-16(2)21(23(26)27)12-20(15)11-18-8-9-25(14-17(18)3)22-7-5-4-6-19(22)13-24/h4-7,10,12,17-18H,8-9,11,14H2,1-3H3,(H,26,27)
InChIKeyBQIDANQJASKUIK-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.58
Rot. Bonds4

About 5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4-dimethylbenzoic acid

5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4-dimethylbenzoic acid (PubChem CID 158700004) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4-dimethylbenzoic acid
PubChem CID158700004
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1CC1CCN(c2ccccc2C#N)CC1C
InChIInChI=1S/C23H26N2O2/c1-15-10-16(2)21(23(26)27)12-20(15)11-18-8-9-25(14-17(18)3)22-7-5-4-6-19(22)13-24/h4-7,10,12,17-18H,8-9,11,14H2,1-3H3,(H,26,27)
InChIKeyBQIDANQJASKUIK-UHFFFAOYSA-N
XLogP4.58
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4-dimethylbenzoic 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

5-[[(2S)-4-(2-cyanophenyl)-2-methylpiperazin-1-yl]methyl]-2,4-dimethylbenzoic acid
CID 134499812
5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid
CID 134498915
2-[(3S)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-3-methylpiperazin-1-yl]-4,5-difluorobenzonitrile
CID 159049698
2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 134499885
2-[4-[[5-[(3R)-4-(2-cyanophenyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
CID 158288651
5-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid
CID 158693465
2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile
CID 162042261
2-[4-[[5-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
CID 147321004
2-[4-[3-[[(3S,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 153041182
5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic acid
CID 134493291
2-(4-amino-3-methylpiperidin-1-yl)benzonitrile;tert-butyl 4-amino-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4-dimethylbenzoic acid;2-[4-[5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide;methyl 5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4-dimethylbenzoate;3-methylpiperidin-4-amine
CID 159283207
methyl 3-[[(3R,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoate
CID 134489720

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4-dimethylbenzoic acid?
The IUPAC name of 5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4-dimethylbenzoic acid (CID 158700004) is 5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4-dimethylbenzoic acid is Cc1cc(C)c(C(=O)O)cc1CC1CCN(c2ccccc2C#N)CC1C.
What is the InChIKey of 5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4-dimethylbenzoic acid?
The InChIKey is BQIDANQJASKUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-15-10-16(2)21(23(26)27)12-20(15)11-18-8-9-25(14-17(18)3)22-7-5-4-6-19(22)13-24/h4-7,10,12,17-18H,8-9,11,14H2,1-3H3,(H,26,27).
What are the key properties of 5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4-dimethylbenzoic acid?
5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4-dimethylbenzoic acid has a molecular weight of 362.47 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 158700004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).