2,4-dichloro-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]benzoic acid

C19H17Cl2N3O2 — CID 134499021

IUPAC2,4-dichloro-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]benzoic acid
SMILESN#Cc1ccccc1N1CCN(Cc2cc(C(=O)O)c(Cl)cc2Cl)CC1
InChIInChI=1S/C19H17Cl2N3O2/c20-16-10-17(21)15(19(25)26)9-14(16)12-23-5-7-24(8-6-23)18-4-2-1-3-13(18)11-22/h1-4,9-10H,5-8,12H2,(H,25,26)
InChIKeyWPKFKBWWWBMVOF-UHFFFAOYSA-N
MW390.27 g/mol
LogP3.89
Rot. Bonds4

About 2,4-dichloro-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]benzoic acid

2,4-dichloro-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 134499021) has the molecular formula C19H17Cl2N3O2 and a molecular weight of 390.27 g/mol. Its IUPAC name is 2,4-dichloro-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID134499021
Molecular FormulaC19H17Cl2N3O2
Molecular Weight390.27 g/mol
Exact Mass389.07
IUPAC Name2,4-dichloro-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]benzoic acid
SMILESN#Cc1ccccc1N1CCN(Cc2cc(C(=O)O)c(Cl)cc2Cl)CC1
InChIInChI=1S/C19H17Cl2N3O2/c20-16-10-17(21)15(19(25)26)9-14(16)12-23-5-7-24(8-6-23)18-4-2-1-3-13(18)11-22/h1-4,9-10H,5-8,12H2,(H,25,26)
InChIKeyWPKFKBWWWBMVOF-UHFFFAOYSA-N
XLogP3.89
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid
CID 134498915
2-[4-[[3,5-dichloro-6-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2-pyridinyl]methyl]piperazin-1-yl]benzonitrile
CID 134499870
2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile
CID 134515571
5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2-methylbenzoyl chloride
CID 134500306
2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 134499885
2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 134499278
6-[4-(2-cyanophenyl)piperazin-1-yl]hexanoic acid
CID 69145059
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
5-(aminomethyl)-2-chloro-4-cyanobenzoic acid
CID 131027958
2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 142349122
4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile
CID 133465815

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 2,4-dichloro-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]benzoic acid (CID 134499021) is 2,4-dichloro-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2,4-dichloro-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2,4-dichloro-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]benzoic acid is N#Cc1ccccc1N1CCN(Cc2cc(C(=O)O)c(Cl)cc2Cl)CC1.
What is the InChIKey of 2,4-dichloro-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is WPKFKBWWWBMVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2/c20-16-10-17(21)15(19(25)26)9-14(16)12-23-5-7-24(8-6-23)18-4-2-1-3-13(18)11-22/h1-4,9-10H,5-8,12H2,(H,25,26).
What are the key properties of 2,4-dichloro-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]benzoic acid?
2,4-dichloro-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 390.27 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 134499021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).