2-(2-chloro-3,4-dimethoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid

C16H23ClN2O4 — CID 83979249

IUPAC2-(2-chloro-3,4-dimethoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid
SMILESCOc1ccc(C(C(=O)O)N2CCN(C)CC2C)c(Cl)c1OC
InChIInChI=1S/C16H23ClN2O4/c1-10-9-18(2)7-8-19(10)14(16(20)21)11-5-6-12(22-3)15(23-4)13(11)17/h5-6,10,14H,7-9H2,1-4H3,(H,20,21)
InChIKeyLUBUMLNWSTVDBI-UHFFFAOYSA-N
MW342.82 g/mol
LogP2.12
Rot. Bonds5

About 2-(2-chloro-3,4-dimethoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid

2-(2-chloro-3,4-dimethoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid (PubChem CID 83979249) has the molecular formula C16H23ClN2O4 and a molecular weight of 342.82 g/mol. Its IUPAC name is 2-(2-chloro-3,4-dimethoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-chloro-3,4-dimethoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid
PubChem CID83979249
Molecular FormulaC16H23ClN2O4
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Name2-(2-chloro-3,4-dimethoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid
SMILESCOc1ccc(C(C(=O)O)N2CCN(C)CC2C)c(Cl)c1OC
InChIInChI=1S/C16H23ClN2O4/c1-10-9-18(2)7-8-19(10)14(16(20)21)11-5-6-12(22-3)15(23-4)13(11)17/h5-6,10,14H,7-9H2,1-4H3,(H,20,21)
InChIKeyLUBUMLNWSTVDBI-UHFFFAOYSA-N
XLogP2.12
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chloro-3,4-dimethoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)ethanamine
CID 83979242
2-(2-chloro-3,4-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979245
2-(2,4-dimethylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)acetic acid
CID 83978717
2-(2-chloro-3,4-dimethoxyphenyl)-2-(4-ethylpiperazin-1-yl)acetic acid
CID 83979248
2-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid
CID 83979954
2-(2,4-dimethylpiperazin-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 83977943
2-(2-methylpiperazin-1-yl)-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 83979929
2-(5-bromo-2-methoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile
CID 112539989
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
(2,5-dimethoxyphenyl)-[(2S)-2,4-dimethylpiperazin-1-yl]methanone
CID 97094005
methyl 2-[(2R)-2,4-dimethylpiperazin-1-yl]propanoate
CID 135240223
2-(2,3-dimethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetic acid
CID 84747599

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3,4-dimethoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(2-chloro-3,4-dimethoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid (CID 83979249) is 2-(2-chloro-3,4-dimethoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(2-chloro-3,4-dimethoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(2-chloro-3,4-dimethoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid is COc1ccc(C(C(=O)O)N2CCN(C)CC2C)c(Cl)c1OC.
What is the InChIKey of 2-(2-chloro-3,4-dimethoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid?
The InChIKey is LUBUMLNWSTVDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O4/c1-10-9-18(2)7-8-19(10)14(16(20)21)11-5-6-12(22-3)15(23-4)13(11)17/h5-6,10,14H,7-9H2,1-4H3,(H,20,21).
What are the key properties of 2-(2-chloro-3,4-dimethoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid?
2-(2-chloro-3,4-dimethoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid has a molecular weight of 342.82 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3,4-dimethoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 83979249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).