4-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzoic acid

C15H22ClN3O2 — CID 63083188

IUPAC4-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzoic acid
SMILESCN(C)CCN1CCN(c2cc(Cl)ccc2C(=O)O)CC1
InChIInChI=1S/C15H22ClN3O2/c1-17(2)5-6-18-7-9-19(10-8-18)14-11-12(16)3-4-13(14)15(20)21/h3-4,11H,5-10H2,1-2H3,(H,20,21)
InChIKeyUHPFTDMUVWWWKH-UHFFFAOYSA-N
MW311.81 g/mol
LogP1.72
Rot. Bonds5

About 4-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzoic acid

4-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzoic acid (PubChem CID 63083188) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 4-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzoic acid
PubChem CID63083188
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name4-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzoic acid
SMILESCN(C)CCN1CCN(c2cc(Cl)ccc2C(=O)O)CC1
InChIInChI=1S/C15H22ClN3O2/c1-17(2)5-6-18-7-9-19(10-8-18)14-11-12(16)3-4-13(14)15(20)21/h3-4,11H,5-10H2,1-2H3,(H,20,21)
InChIKeyUHPFTDMUVWWWKH-UHFFFAOYSA-N
XLogP1.72
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzenecarbothioamide
CID 62890191
1-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanone
CID 60699160
4-chloro-2-(4-propan-2-ylpiperazin-1-yl)benzoic acid
CID 63082675
4-chloro-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzoic acid
CID 63209038
4-chloro-2-(3-ethylazetidin-1-yl)benzoic acid
CID 79687235
(1R)-1-[3-chloro-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanol
CID 63371719
5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
CID 12784710
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 62889305
2,4-dichloro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 110753573
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline
CID 62885742
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N,N-diphenylacetamide
CID 4120374
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylbenzoic acid
CID 107223336

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzoic acid (CID 63083188) is 4-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzoic acid is CN(C)CCN1CCN(c2cc(Cl)ccc2C(=O)O)CC1.
What is the InChIKey of 4-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzoic acid?
The InChIKey is UHPFTDMUVWWWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-17(2)5-6-18-7-9-19(10-8-18)14-11-12(16)3-4-13(14)15(20)21/h3-4,11H,5-10H2,1-2H3,(H,20,21).
What are the key properties of 4-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzoic acid?
4-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzoic acid has a molecular weight of 311.81 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 63083188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).