2-methoxy-4-piperazin-1-ylbenzoic acid

C12H16N2O3 — CID 84699390

IUPAC2-methoxy-4-piperazin-1-ylbenzoic acid
SMILESCOc1cc(N2CCNCC2)ccc1C(=O)O
InChIInChI=1S/C12H16N2O3/c1-17-11-8-9(2-3-10(11)12(15)16)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3,(H,15,16)
InChIKeyLWGBXKQKLNIUDK-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.80
Rot. Bonds3

About 2-methoxy-4-piperazin-1-ylbenzoic acid

2-methoxy-4-piperazin-1-ylbenzoic acid (PubChem CID 84699390) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-methoxy-4-piperazin-1-ylbenzoic acid.

Molecular Properties

Compound Name2-methoxy-4-piperazin-1-ylbenzoic acid
PubChem CID84699390
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-methoxy-4-piperazin-1-ylbenzoic acid
SMILESCOc1cc(N2CCNCC2)ccc1C(=O)O
InChIInChI=1S/C12H16N2O3/c1-17-11-8-9(2-3-10(11)12(15)16)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3,(H,15,16)
InChIKeyLWGBXKQKLNIUDK-UHFFFAOYSA-N
XLogP0.80
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-piperazin-1-ylbenzoic acid?
The IUPAC name of 2-methoxy-4-piperazin-1-ylbenzoic acid (CID 84699390) is 2-methoxy-4-piperazin-1-ylbenzoic acid.
What is the SMILES notation for 2-methoxy-4-piperazin-1-ylbenzoic acid?
The canonical SMILES for 2-methoxy-4-piperazin-1-ylbenzoic acid is COc1cc(N2CCNCC2)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-piperazin-1-ylbenzoic acid?
The InChIKey is LWGBXKQKLNIUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-17-11-8-9(2-3-10(11)12(15)16)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3,(H,15,16).
What are the key properties of 2-methoxy-4-piperazin-1-ylbenzoic acid?
2-methoxy-4-piperazin-1-ylbenzoic acid has a molecular weight of 236.27 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-piperazin-1-ylbenzoic acid is sourced from PubChem (CID 84699390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).