3-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1-carboxylic acid

C15H22N2O3 — CID 69174887

IUPAC3-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1-carboxylic acid
SMILESCc1ccc(OCCC2CN(C(=O)O)CCN2)cc1C
InChIInChI=1S/C15H22N2O3/c1-11-3-4-14(9-12(11)2)20-8-5-13-10-17(15(18)19)7-6-16-13/h3-4,9,13,16H,5-8,10H2,1-2H3,(H,18,19)
InChIKeyGNBFZAOYPBJHRM-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.02
Rot. Bonds4

About 3-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1-carboxylic acid

3-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1-carboxylic acid (PubChem CID 69174887) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1-carboxylic acid
PubChem CID69174887
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1-carboxylic acid
SMILESCc1ccc(OCCC2CN(C(=O)O)CCN2)cc1C
InChIInChI=1S/C15H22N2O3/c1-11-3-4-14(9-12(11)2)20-8-5-13-10-17(15(18)19)7-6-16-13/h3-4,9,13,16H,5-8,10H2,1-2H3,(H,18,19)
InChIKeyGNBFZAOYPBJHRM-UHFFFAOYSA-N
XLogP2.02
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1-carboxylic acid
CID 68985680
(3R)-3-[2-(2,3-dimethoxyphenoxy)ethyl]piperazine-1-carboxylic acid
CID 68985329
(3R)-3-[2-(4-ethoxycarbonyl-2-methoxyphenoxy)ethyl]piperazine-1-carboxylic acid
CID 68990033
3-(3,4-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 39257182
3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylic acid
CID 69263616
(3R)-3-[2-[2-fluoro-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]ethyl]piperazine-1-carboxylic acid
CID 68985765
[2-(methylamino)-2-oxoethyl] 3-[2-(4-chlorophenoxy)ethyl]piperazine-1-carboxylate
CID 141121561
3-(3,4-dimethylphenoxy)-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119514495
benzyl (3R)-3-[2-(3-fluoro-4-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate
CID 91409974
benzyl (3R)-3-[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]ethyl]piperazine-1-carboxylate
CID 91313946
benzyl (3R)-3-[2-(4-fluoro-3-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate
CID 90712057
3-[2-(pyrrolidine-1-carbonyloxy)ethyl]piperazine-1-carboxylic acid
CID 69174781

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1-carboxylic acid?
The IUPAC name of 3-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1-carboxylic acid (CID 69174887) is 3-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1-carboxylic acid is Cc1ccc(OCCC2CN(C(=O)O)CCN2)cc1C.
What is the InChIKey of 3-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1-carboxylic acid?
The InChIKey is GNBFZAOYPBJHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11-3-4-14(9-12(11)2)20-8-5-13-10-17(15(18)19)7-6-16-13/h3-4,9,13,16H,5-8,10H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1-carboxylic acid?
3-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69174887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).