5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid

C22H25N3O2 — CID 134498915

IUPAC5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1CCN1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C22H25N3O2/c1-16-13-17(2)20(22(26)27)14-18(16)7-8-24-9-11-25(12-10-24)21-6-4-3-5-19(21)15-23/h3-6,13-14H,7-12H2,1-2H3,(H,26,27)
InChIKeyUEPUDNJACAVHJY-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.24
Rot. Bonds5

About 5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid

5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid (PubChem CID 134498915) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid
PubChem CID134498915
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1CCN1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C22H25N3O2/c1-16-13-17(2)20(22(26)27)14-18(16)7-8-24-9-11-25(12-10-24)21-6-4-3-5-19(21)15-23/h3-6,13-14H,7-12H2,1-2H3,(H,26,27)
InChIKeyUEPUDNJACAVHJY-UHFFFAOYSA-N
XLogP3.24
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2S)-4-(2-cyanophenyl)-2-methylpiperazin-1-yl]methyl]-2,4-dimethylbenzoic acid
CID 134499812
5-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4-dimethylbenzoic acid
CID 158700004
2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 134499278
2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 134499885
2,4-dichloro-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]benzoic acid
CID 134499021
2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile
CID 134500409
6-[4-(2-cyanophenyl)piperazin-1-yl]hexanoic acid
CID 69145059
2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 142349122
5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 134498871
2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile
CID 134499674
4-[4-(2-cyanophenyl)piperazin-1-yl]butanamide
CID 68545719
2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 134513705

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid?
The IUPAC name of 5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid (CID 134498915) is 5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid is Cc1cc(C)c(C(=O)O)cc1CCN1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid?
The InChIKey is UEPUDNJACAVHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-16-13-17(2)20(22(26)27)14-18(16)7-8-24-9-11-25(12-10-24)21-6-4-3-5-19(21)15-23/h3-6,13-14H,7-12H2,1-2H3,(H,26,27).
What are the key properties of 5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid?
5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid has a molecular weight of 363.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 134498915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).