sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate

C13H17N2NaO2 — CID 139934477

IUPACsodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate
SMILESCN1CCN(Cc2ccccc2C(=O)[O-])CC1.[Na+]
InChIInChI=1S/C13H18N2O2.Na/c1-14-6-8-15(9-7-14)10-11-4-2-3-5-12(11)13(16)17;/h2-5H,6-10H2,1H3,(H,16,17);/q;+1/p-1
InChIKeyBCZOBDTXBOCESX-UHFFFAOYSA-M
MW256.28 g/mol
LogP-3.20
Rot. Bonds3

About sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate

sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate (PubChem CID 139934477) has the molecular formula C13H17N2NaO2 and a molecular weight of 256.28 g/mol. Its IUPAC name is sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namesodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate
PubChem CID139934477
Molecular FormulaC13H17N2NaO2
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Namesodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate
SMILESCN1CCN(Cc2ccccc2C(=O)[O-])CC1.[Na+]
InChIInChI=1S/C13H18N2O2.Na/c1-14-6-8-15(9-7-14)10-11-4-2-3-5-12(11)13(16)17;/h2-5H,6-10H2,1H3,(H,16,17);/q;+1/p-1
InChIKeyBCZOBDTXBOCESX-UHFFFAOYSA-M
XLogP-3.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 5-3.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(methylamino)-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 117408476
(4-bromophenyl)-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24725476
(3,4-dimethylphenyl)-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24725485
(4-bromo-2-fluorophenyl)-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24725495
(E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride
CID 44819902
ethyl 6-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxohexanoate
CID 24725514
N-hydroxy-3-[4-[3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 75077226
2,2-dimethyl-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid
CID 117469358
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 62889305
2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]aniline
CID 12973962
bis[2-cyclopentyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 73011693
3-[2-(diethylaminomethyl)phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enal
CID 91118299

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate?
The IUPAC name of sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate (CID 139934477) is sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate?
The canonical SMILES for sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate is CN1CCN(Cc2ccccc2C(=O)[O-])CC1.[Na+].
What is the InChIKey of sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate?
The InChIKey is BCZOBDTXBOCESX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18N2O2.Na/c1-14-6-8-15(9-7-14)10-11-4-2-3-5-12(11)13(16)17;/h2-5H,6-10H2,1H3,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate?
sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate has a molecular weight of 256.28 g/mol, XLogP of -3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 139934477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).