2-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid

C16H23ClN2O4 — CID 83979954

IUPAC2-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid
SMILESCCOc1cc(C(C(=O)O)N2CCN(C)CC2C)cc(Cl)c1O
InChIInChI=1S/C16H23ClN2O4/c1-4-23-13-8-11(7-12(17)15(13)20)14(16(21)22)19-6-5-18(3)9-10(19)2/h7-8,10,14,20H,4-6,9H2,1-3H3,(H,21,22)
InChIKeyPHVVNKHITNTVIE-UHFFFAOYSA-N
MW342.82 g/mol
LogP2.21
Rot. Bonds5

About 2-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid

2-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid (PubChem CID 83979954) has the molecular formula C16H23ClN2O4 and a molecular weight of 342.82 g/mol. Its IUPAC name is 2-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid
PubChem CID83979954
Molecular FormulaC16H23ClN2O4
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Name2-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid
SMILESCCOc1cc(C(C(=O)O)N2CCN(C)CC2C)cc(Cl)c1O
InChIInChI=1S/C16H23ClN2O4/c1-4-23-13-8-11(7-12(17)15(13)20)14(16(21)22)19-6-5-18(3)9-10(19)2/h7-8,10,14,20H,4-6,9H2,1-3H3,(H,21,22)
InChIKeyPHVVNKHITNTVIE-UHFFFAOYSA-N
XLogP2.21
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-[1-(2,4-dimethylpiperazin-1-yl)-2-hydroxyethyl]-6-ethoxyphenol
CID 112540464
2-(2,4-dimethylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)acetic acid
CID 83978717
2-(2-chloro-3,4-dimethoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid
CID 83979249
2-(2,4-dimethylpiperazin-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 83977943
2-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)ethanamine
CID 83979744
2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 112540416
2-(2-ethoxyphenyl)-2-[2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid
CID 83979097
(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanethione
CID 135578993
2-(2,4-dimethyl-1,4-diazepan-1-yl)-2-phenylacetic acid
CID 114087291
2-(3-chloro-4-ethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979858
2-(3,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid
CID 83979590
2-(3-chloro-4-ethoxyphenyl)-2-(2-methyl-4-propylpiperazin-1-yl)ethanol
CID 112540365

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid (CID 83979954) is 2-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid is CCOc1cc(C(C(=O)O)N2CCN(C)CC2C)cc(Cl)c1O.
What is the InChIKey of 2-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid?
The InChIKey is PHVVNKHITNTVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O4/c1-4-23-13-8-11(7-12(17)15(13)20)14(16(21)22)19-6-5-18(3)9-10(19)2/h7-8,10,14,20H,4-6,9H2,1-3H3,(H,21,22).
What are the key properties of 2-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid?
2-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid has a molecular weight of 342.82 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 83979954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).