3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid

C15H22N2O3 — CID 103224480

IUPAC3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid
SMILESCOCC(C(=O)O)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C15H22N2O3/c1-12-4-3-5-13(10-12)16-6-8-17(9-7-16)14(11-20-2)15(18)19/h3-5,10,14H,6-9,11H2,1-2H3,(H,18,19)
InChIKeyCRIHYIWEYOLBLA-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.22
Rot. Bonds5

About 3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid

3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid (PubChem CID 103224480) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid
PubChem CID103224480
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid
SMILESCOCC(C(=O)O)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C15H22N2O3/c1-12-4-3-5-13(10-12)16-6-8-17(9-7-16)14(11-20-2)15(18)19/h3-5,10,14H,6-9,11H2,1-2H3,(H,18,19)
InChIKeyCRIHYIWEYOLBLA-UHFFFAOYSA-N
XLogP1.22
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propanehydrazide
CID 103229457
2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid
CID 20993320
3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propan-1-amine
CID 103225336
3-[4-(3-methylphenyl)piperazin-1-yl]pentanoic acid
CID 63069110
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
1-[chloro(phenyl)methyl]-4-(3-methylphenyl)piperazine;oxalic acid
CID 160873696
N-(2-methoxyethoxymethyl)-4-(3-methylphenyl)piperazine-1-carboxamide
CID 108894510
2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropanoic acid
CID 61454191
3-(2,6-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241457
(2S)-3-(2,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 100551898
N'-hydroxy-2-[4-(3-methylphenyl)piperazin-1-yl]butanimidamide
CID 76915536
N-(2-methoxyethyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108505043

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid (CID 103224480) is 3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid is COCC(C(=O)O)N1CCN(c2cccc(C)c2)CC1.
What is the InChIKey of 3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid?
The InChIKey is CRIHYIWEYOLBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-12-4-3-5-13(10-12)16-6-8-17(9-7-16)14(11-20-2)15(18)19/h3-5,10,14H,6-9,11H2,1-2H3,(H,18,19).
What are the key properties of 3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid?
3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 103224480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).