3-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]benzoic acid

C20H22Cl2N2O2 — CID 122029349

IUPAC3-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C20H22Cl2N2O2/c21-18-5-4-15(13-19(18)22)6-7-23-8-10-24(11-9-23)14-16-2-1-3-17(12-16)20(25)26/h1-5,12-13H,6-11,14H2,(H,25,26)
InChIKeyZAZFQVQKNLFXFJ-UHFFFAOYSA-N
MW393.31 g/mol
LogP4.05
Rot. Bonds6

About 3-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]benzoic acid

3-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]benzoic acid (PubChem CID 122029349) has the molecular formula C20H22Cl2N2O2 and a molecular weight of 393.31 g/mol. Its IUPAC name is 3-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]benzoic acid
PubChem CID122029349
Molecular FormulaC20H22Cl2N2O2
Molecular Weight393.31 g/mol
Exact Mass392.11
IUPAC Name3-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C20H22Cl2N2O2/c21-18-5-4-15(13-19(18)22)6-7-23-8-10-24(11-9-23)14-16-2-1-3-17(12-16)20(25)26/h1-5,12-13H,6-11,14H2,(H,25,26)
InChIKeyZAZFQVQKNLFXFJ-UHFFFAOYSA-N
XLogP4.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]benzoic 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

3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)acetamide
CID 39302925
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid
CID 122028664
1-[2-(3,4-dichlorophenyl)ethyl]-4-(2-pyrrolidin-1-ylethyl)piperazine
CID 558444
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 17383605
3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid
CID 122028627
1-(2-bromoethyl)-4-[(3,4-dichlorophenyl)methyl]piperazine
CID 80674464
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 62777259
4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzamide
CID 34947002
3-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]benzoic acid
CID 122030247

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]benzoic acid (CID 122029349) is 3-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of 3-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]benzoic acid?
The InChIKey is ZAZFQVQKNLFXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O2/c21-18-5-4-15(13-19(18)22)6-7-23-8-10-24(11-9-23)14-16-2-1-3-17(12-16)20(25)26/h1-5,12-13H,6-11,14H2,(H,25,26).
What are the key properties of 3-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]benzoic acid?
3-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]benzoic acid has a molecular weight of 393.31 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122029349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).