2-(3,4-diethylpiperazin-1-yl)-2-(2-ethoxyphenyl)acetic acid

C18H28N2O3 — CID 83979102

IUPAC2-(3,4-diethylpiperazin-1-yl)-2-(2-ethoxyphenyl)acetic acid
SMILESCCOc1ccccc1C(C(=O)O)N1CCN(CC)C(CC)C1
InChIInChI=1S/C18H28N2O3/c1-4-14-13-20(12-11-19(14)5-2)17(18(21)22)15-9-7-8-10-16(15)23-6-3/h7-10,14,17H,4-6,11-13H2,1-3H3,(H,21,22)
InChIKeyAPYNAVJXZZIPJY-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.63
Rot. Bonds7

About 2-(3,4-diethylpiperazin-1-yl)-2-(2-ethoxyphenyl)acetic acid

2-(3,4-diethylpiperazin-1-yl)-2-(2-ethoxyphenyl)acetic acid (PubChem CID 83979102) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-(3,4-diethylpiperazin-1-yl)-2-(2-ethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(3,4-diethylpiperazin-1-yl)-2-(2-ethoxyphenyl)acetic acid
PubChem CID83979102
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name2-(3,4-diethylpiperazin-1-yl)-2-(2-ethoxyphenyl)acetic acid
SMILESCCOc1ccccc1C(C(=O)O)N1CCN(CC)C(CC)C1
InChIInChI=1S/C18H28N2O3/c1-4-14-13-20(12-11-19(14)5-2)17(18(21)22)15-9-7-8-10-16(15)23-6-3/h7-10,14,17H,4-6,11-13H2,1-3H3,(H,21,22)
InChIKeyAPYNAVJXZZIPJY-UHFFFAOYSA-N
XLogP2.63
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-diethylpiperazin-1-yl)-2-(2-ethoxyphenyl)ethanamine
CID 83979077
(2S)-2-(4-hydroxypiperidin-1-yl)-2-(2-phenylmethoxyphenyl)acetic acid
CID 97193493
2-(2-ethoxyphenyl)-2-[2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid
CID 83979097
2-(2-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112539891
(2R)-2-(2-ethoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 97204701
2-[3-ethyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid
CID 83978336
2-(2,6-dimethylmorpholin-4-yl)-2-(2-methoxyphenyl)acetic acid
CID 84746481
2-(3,4-diethylpiperazin-1-yl)-2-(4-ethoxy-3-methoxyphenyl)ethanamine
CID 83979259
3-(2-ethoxyphenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 64527940
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-(trifluoromethoxy)phenyl]acetic acid;dihydrochloride
CID 68767255
1-[1-(2-ethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 3646921
(2S)-2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-(4-fluorophenyl)acetamide
CID 95316608

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethylpiperazin-1-yl)-2-(2-ethoxyphenyl)acetic acid?
The IUPAC name of 2-(3,4-diethylpiperazin-1-yl)-2-(2-ethoxyphenyl)acetic acid (CID 83979102) is 2-(3,4-diethylpiperazin-1-yl)-2-(2-ethoxyphenyl)acetic acid.
What is the SMILES notation for 2-(3,4-diethylpiperazin-1-yl)-2-(2-ethoxyphenyl)acetic acid?
The canonical SMILES for 2-(3,4-diethylpiperazin-1-yl)-2-(2-ethoxyphenyl)acetic acid is CCOc1ccccc1C(C(=O)O)N1CCN(CC)C(CC)C1.
What is the InChIKey of 2-(3,4-diethylpiperazin-1-yl)-2-(2-ethoxyphenyl)acetic acid?
The InChIKey is APYNAVJXZZIPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-4-14-13-20(12-11-19(14)5-2)17(18(21)22)15-9-7-8-10-16(15)23-6-3/h7-10,14,17H,4-6,11-13H2,1-3H3,(H,21,22).
What are the key properties of 2-(3,4-diethylpiperazin-1-yl)-2-(2-ethoxyphenyl)acetic acid?
2-(3,4-diethylpiperazin-1-yl)-2-(2-ethoxyphenyl)acetic acid has a molecular weight of 320.43 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethylpiperazin-1-yl)-2-(2-ethoxyphenyl)acetic acid is sourced from PubChem (CID 83979102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).