2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid

C15H20Cl2N2O3 — CID 112540416

IUPAC2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
SMILESCCOc1c(Cl)cc(C(C(=O)O)N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C15H20Cl2N2O3/c1-3-22-14-11(16)8-10(9-12(14)17)13(15(20)21)19-6-4-18(2)5-7-19/h8-9,13H,3-7H2,1-2H3,(H,20,21)
InChIKeyFGUQMLMLKCGSCW-UHFFFAOYSA-N
MW347.24 g/mol
LogP2.77
Rot. Bonds5

About 2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid

2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid (PubChem CID 112540416) has the molecular formula C15H20Cl2N2O3 and a molecular weight of 347.24 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
PubChem CID112540416
Molecular FormulaC15H20Cl2N2O3
Molecular Weight347.24 g/mol
Exact Mass346.09
IUPAC Name2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
SMILESCCOc1c(Cl)cc(C(C(=O)O)N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C15H20Cl2N2O3/c1-3-22-14-11(16)8-10(9-12(14)17)13(15(20)21)19-6-4-18(2)5-7-19/h8-9,13H,3-7H2,1-2H3,(H,20,21)
InChIKeyFGUQMLMLKCGSCW-UHFFFAOYSA-N
XLogP2.77
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 83979811
2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 112540418
2-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid
CID 83979954
2-(4-methylpiperazin-1-yl)-2-(4-pentoxyphenyl)acetic acid
CID 83978656
ethyl 2-(4-methylpiperazin-1-yl)-2-(2-methyl-3-pyridinyl)acetate
CID 59570462
(2S)-2-(4-ethoxyphenyl)-2-piperidin-1-ylacetic acid
CID 27378597
2-(4-ethylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 83979031
ethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate
CID 103600878
2-(3-chloro-4-ethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979858
(2S)-2-(4-ethoxyphenyl)-2-morpholin-4-ylacetic acid
CID 27378601
2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 59570503
2-(4-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 79980662

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid (CID 112540416) is 2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid is CCOc1c(Cl)cc(C(C(=O)O)N2CCN(C)CC2)cc1Cl.
What is the InChIKey of 2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid?
The InChIKey is FGUQMLMLKCGSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O3/c1-3-22-14-11(16)8-10(9-12(14)17)13(15(20)21)19-6-4-18(2)5-7-19/h8-9,13H,3-7H2,1-2H3,(H,20,21).
What are the key properties of 2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid?
2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid has a molecular weight of 347.24 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 112540416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).