2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetic acid

C12H17N3O2 — CID 83896648

IUPAC2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetic acid
SMILESCN1CCN(c2ccc(CC(=O)O)cn2)CC1
InChIInChI=1S/C12H17N3O2/c1-14-4-6-15(7-5-14)11-3-2-10(9-13-11)8-12(16)17/h2-3,9H,4-8H2,1H3,(H,16,17)
InChIKeyLZRJOMUPNHJFBO-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.46
Rot. Bonds3

About 2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetic acid

2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetic acid (PubChem CID 83896648) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetic acid
PubChem CID83896648
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetic acid
SMILESCN1CCN(c2ccc(CC(=O)O)cn2)CC1
InChIInChI=1S/C12H17N3O2/c1-14-4-6-15(7-5-14)11-3-2-10(9-13-11)8-12(16)17/h2-3,9H,4-8H2,1H3,(H,16,17)
InChIKeyLZRJOMUPNHJFBO-UHFFFAOYSA-N
XLogP0.46
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetic acid (CID 83896648) is 2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetic acid is CN1CCN(c2ccc(CC(=O)O)cn2)CC1.
What is the InChIKey of 2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetic acid?
The InChIKey is LZRJOMUPNHJFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-14-4-6-15(7-5-14)11-3-2-10(9-13-11)8-12(16)17/h2-3,9H,4-8H2,1H3,(H,16,17).
What are the key properties of 2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetic acid?
2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetic acid has a molecular weight of 235.29 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetic acid is sourced from PubChem (CID 83896648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).