4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride

C13H20Cl2N2O2 — CID 10335346

IUPAC4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride
SMILESCN1CCN(Cc2ccc(C(=O)O)cc2)CC1.Cl.Cl
InChIInChI=1S/C13H18N2O2.2ClH/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17;;/h2-5H,6-10H2,1H3,(H,16,17);2*1H
InChIKeyISHROKOWRJDOSN-UHFFFAOYSA-N
MW307.22 g/mol
LogP1.98
Rot. Bonds3

About 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride

4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride (PubChem CID 10335346) has the molecular formula C13H20Cl2N2O2 and a molecular weight of 307.22 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride
PubChem CID10335346
Molecular FormulaC13H20Cl2N2O2
Molecular Weight307.22 g/mol
Exact Mass306.09
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride
SMILESCN1CCN(Cc2ccc(C(=O)O)cc2)CC1.Cl.Cl
InChIInChI=1S/C13H18N2O2.2ClH/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17;;/h2-5H,6-10H2,1H3,(H,16,17);2*1H
InChIKeyISHROKOWRJDOSN-UHFFFAOYSA-N
XLogP1.98
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride (CID 10335346) is 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride is CN1CCN(Cc2ccc(C(=O)O)cc2)CC1.Cl.Cl.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride?
The InChIKey is ISHROKOWRJDOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2.2ClH/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17;;/h2-5H,6-10H2,1H3,(H,16,17);2*1H.
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride?
4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride has a molecular weight of 307.22 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride is sourced from PubChem (CID 10335346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).