2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylacetic acid

C12H17N3O2 — CID 83980090

IUPAC2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylacetic acid
SMILESCC1CN(C(C(=O)O)c2ccccn2)CCN1
InChIInChI=1S/C12H17N3O2/c1-9-8-15(7-6-13-9)11(12(16)17)10-4-2-3-5-14-10/h2-5,9,11,13H,6-8H2,1H3,(H,16,17)
InChIKeyXJGWCVBQAYUHOW-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.50
Rot. Bonds3

About 2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylacetic acid

2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylacetic acid (PubChem CID 83980090) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylacetic acid.

Molecular Properties

Compound Name2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylacetic acid
PubChem CID83980090
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylacetic acid
SMILESCC1CN(C(C(=O)O)c2ccccn2)CCN1
InChIInChI=1S/C12H17N3O2/c1-9-8-15(7-6-13-9)11(12(16)17)10-4-2-3-5-14-10/h2-5,9,11,13H,6-8H2,1H3,(H,16,17)
InChIKeyXJGWCVBQAYUHOW-UHFFFAOYSA-N
XLogP0.50
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylacetic acid?
The IUPAC name of 2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylacetic acid (CID 83980090) is 2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylacetic acid.
What is the SMILES notation for 2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylacetic acid?
The canonical SMILES for 2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylacetic acid is CC1CN(C(C(=O)O)c2ccccn2)CCN1.
What is the InChIKey of 2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylacetic acid?
The InChIKey is XJGWCVBQAYUHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-8-15(7-6-13-9)11(12(16)17)10-4-2-3-5-14-10/h2-5,9,11,13H,6-8H2,1H3,(H,16,17).
What are the key properties of 2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylacetic acid?
2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylacetic acid has a molecular weight of 235.29 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylacetic acid is sourced from PubChem (CID 83980090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).