2-(2,6-dichlorophenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetic acid

C15H20Cl2N2O2 — CID 83977841

IUPAC2-(2,6-dichlorophenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetic acid
SMILESCCC1CN(C(C(=O)O)c2c(Cl)cccc2Cl)CCN1C
InChIInChI=1S/C15H20Cl2N2O2/c1-3-10-9-19(8-7-18(10)2)14(15(20)21)13-11(16)5-4-6-12(13)17/h4-6,10,14H,3,7-9H2,1-2H3,(H,20,21)
InChIKeyCNAOKVJGROOZHN-UHFFFAOYSA-N
MW331.24 g/mol
LogP3.15
Rot. Bonds4

About 2-(2,6-dichlorophenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetic acid

2-(2,6-dichlorophenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetic acid (PubChem CID 83977841) has the molecular formula C15H20Cl2N2O2 and a molecular weight of 331.24 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetic acid
PubChem CID83977841
Molecular FormulaC15H20Cl2N2O2
Molecular Weight331.24 g/mol
Exact Mass330.09
IUPAC Name2-(2,6-dichlorophenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetic acid
SMILESCCC1CN(C(C(=O)O)c2c(Cl)cccc2Cl)CCN1C
InChIInChI=1S/C15H20Cl2N2O2/c1-3-10-9-19(8-7-18(10)2)14(15(20)21)13-11(16)5-4-6-12(13)17/h4-6,10,14H,3,7-9H2,1-2H3,(H,20,21)
InChIKeyCNAOKVJGROOZHN-UHFFFAOYSA-N
XLogP3.15
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-6-fluorophenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetic acid
CID 83978431
2-(3-ethyl-4-methylpiperazin-1-yl)propanoic acid
CID 63609756
2-(2,3-dichlorophenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine
CID 63608922
2-(2,6-dichlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetic acid
CID 83977850
[2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)phenyl]methanamine
CID 63605516
2-(2-chloro-6-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83978415
2-(3-chlorophenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine
CID 63603993
2-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid
CID 55217516
4-[2-(bromomethyl)-3-chlorophenyl]-2-ethyl-1-methylpiperazine
CID 107083539
2-(3,4-diethylpiperazin-1-yl)-2-(2-ethoxyphenyl)acetic acid
CID 83979102
2-[2-(acetamidomethyl)morpholin-4-yl]-2-(2-chloro-6-fluorophenyl)acetic acid
CID 146134957
2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide
CID 63620167

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(2,6-dichlorophenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetic acid (CID 83977841) is 2-(2,6-dichlorophenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(2,6-dichlorophenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetic acid is CCC1CN(C(C(=O)O)c2c(Cl)cccc2Cl)CCN1C.
What is the InChIKey of 2-(2,6-dichlorophenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetic acid?
The InChIKey is CNAOKVJGROOZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O2/c1-3-10-9-19(8-7-18(10)2)14(15(20)21)13-11(16)5-4-6-12(13)17/h4-6,10,14H,3,7-9H2,1-2H3,(H,20,21).
What are the key properties of 2-(2,6-dichlorophenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetic acid?
2-(2,6-dichlorophenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetic acid has a molecular weight of 331.24 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 83977841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).