5-[[(2S)-4-(2-cyanophenyl)-2-methylpiperazin-1-yl]methyl]-2,4-dimethylbenzoic acid

C22H25N3O2 — CID 134499812

IUPAC5-[[(2S)-4-(2-cyanophenyl)-2-methylpiperazin-1-yl]methyl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1CN1CCN(c2ccccc2C#N)C[C@@H]1C
InChIInChI=1S/C22H25N3O2/c1-15-10-16(2)20(22(26)27)11-19(15)14-24-8-9-25(13-17(24)3)21-7-5-4-6-18(21)12-23/h4-7,10-11,17H,8-9,13-14H2,1-3H3,(H,26,27)/t17-/m0/s1
InChIKeyJKHTYQXXDNCIKG-KRWDZBQOSA-N
MW363.46 g/mol
LogP3.58
Rot. Bonds4

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

5-[[(2S)-4-(2-cyanophenyl)-2-methylpiperazin-1-yl]methyl]-2,4-dimethylbenzoic acid (PubChem CID 134499812) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 5-[[(2S)-4-(2-cyanophenyl)-2-methylpiperazin-1-yl]methyl]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[[(2S)-4-(2-cyanophenyl)-2-methylpiperazin-1-yl]methyl]-2,4-dimethylbenzoic acid
PubChem CID134499812
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name5-[[(2S)-4-(2-cyanophenyl)-2-methylpiperazin-1-yl]methyl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1CN1CCN(c2ccccc2C#N)C[C@@H]1C
InChIInChI=1S/C22H25N3O2/c1-15-10-16(2)20(22(26)27)11-19(15)14-24-8-9-25(13-17(24)3)21-7-5-4-6-18(21)12-23/h4-7,10-11,17H,8-9,13-14H2,1-3H3,(H,26,27)/t17-/m0/s1
InChIKeyJKHTYQXXDNCIKG-KRWDZBQOSA-N
XLogP3.58
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 134499885
5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4-dimethylbenzoic acid
CID 158700004
5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid
CID 134498915
2-(4-ethyl-3-methylpiperazin-1-yl)benzonitrile
CID 55215261
5-[[4-(6-cyanocyclohexa-1,5-dien-1-yl)-2-methylpiperazin-1-yl]methyl]-N,N,2,4-tetramethylbenzamide
CID 142348993
methyl 5-[[4-(2-cyanophenyl)-2-oxopiperazin-1-yl]methyl]-2,4-dimethylbenzoate
CID 134499420
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-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 134499278
2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile
CID 134499674
2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 134513705
2-[4-[[5-[4-(2-cyanophenyl)-2-methylpiperazin-1-yl]sulfonyl-2,4-dimethylphenyl]methyl]-1,4-diazepan-1-yl]benzonitrile
CID 134499976
4-acetyl-2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile
CID 133443314

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-4-(2-cyanophenyl)-2-methylpiperazin-1-yl]methyl]-2,4-dimethylbenzoic acid?
The IUPAC name of 5-[[(2S)-4-(2-cyanophenyl)-2-methylpiperazin-1-yl]methyl]-2,4-dimethylbenzoic acid (CID 134499812) is 5-[[(2S)-4-(2-cyanophenyl)-2-methylpiperazin-1-yl]methyl]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-[[(2S)-4-(2-cyanophenyl)-2-methylpiperazin-1-yl]methyl]-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-[[(2S)-4-(2-cyanophenyl)-2-methylpiperazin-1-yl]methyl]-2,4-dimethylbenzoic acid is Cc1cc(C)c(C(=O)O)cc1CN1CCN(c2ccccc2C#N)C[C@@H]1C.
What is the InChIKey of 5-[[(2S)-4-(2-cyanophenyl)-2-methylpiperazin-1-yl]methyl]-2,4-dimethylbenzoic acid?
The InChIKey is JKHTYQXXDNCIKG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15-10-16(2)20(22(26)27)11-19(15)14-24-8-9-25(13-17(24)3)21-7-5-4-6-18(21)12-23/h4-7,10-11,17H,8-9,13-14H2,1-3H3,(H,26,27)/t17-/m0/s1.
What are the key properties of 5-[[(2S)-4-(2-cyanophenyl)-2-methylpiperazin-1-yl]methyl]-2,4-dimethylbenzoic acid?
5-[[(2S)-4-(2-cyanophenyl)-2-methylpiperazin-1-yl]methyl]-2,4-dimethylbenzoic acid has a molecular weight of 363.46 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-4-(2-cyanophenyl)-2-methylpiperazin-1-yl]methyl]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 134499812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).