methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride

C13H18Cl2N2O2 — CID 120833596

IUPACmethyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cl)c(CN2CCNCC2)c1.Cl
InChIInChI=1S/C13H17ClN2O2.ClH/c1-18-13(17)10-2-3-12(14)11(8-10)9-16-6-4-15-5-7-16;/h2-3,8,15H,4-7,9H2,1H3;1H
InChIKeyFVTVSPRFNZNTEE-UHFFFAOYSA-N
MW305.20 g/mol
LogP1.95
Rot. Bonds3

About methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride

methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride (PubChem CID 120833596) has the molecular formula C13H18Cl2N2O2 and a molecular weight of 305.20 g/mol. Its IUPAC name is methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride
PubChem CID120833596
Molecular FormulaC13H18Cl2N2O2
Molecular Weight305.20 g/mol
Exact Mass304.07
IUPAC Namemethyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cl)c(CN2CCNCC2)c1.Cl
InChIInChI=1S/C13H17ClN2O2.ClH/c1-18-13(17)10-2-3-12(14)11(8-10)9-16-6-4-15-5-7-16;/h2-3,8,15H,4-7,9H2,1H3;1H
InChIKeyFVTVSPRFNZNTEE-UHFFFAOYSA-N
XLogP1.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate
CID 110027492
methyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate
CID 120839051
methyl 4-chloro-3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]benzoate;hydrochloride
CID 120844686
methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 110027496
methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate
CID 21182738
methyl 4-chloro-3-[(3-hydroxypiperidin-1-yl)methyl]benzoate
CID 110027489
methyl 4-chloro-3-[[methyl(piperidin-4-yl)amino]methyl]benzoate;hydrochloride
CID 120835241
methyl 3-[(3-aminopiperidin-1-yl)methyl]-4-chlorobenzoate
CID 120834745
methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 120838389
methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate
CID 120845913
methyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate
CID 120836635
methyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate
CID 120835692

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride?
The IUPAC name of methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride (CID 120833596) is methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride.
What is the SMILES notation for methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride?
The canonical SMILES for methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride is COC(=O)c1ccc(Cl)c(CN2CCNCC2)c1.Cl.
What is the InChIKey of methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride?
The InChIKey is FVTVSPRFNZNTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2.ClH/c1-18-13(17)10-2-3-12(14)11(8-10)9-16-6-4-15-5-7-16;/h2-3,8,15H,4-7,9H2,1H3;1H.
What are the key properties of methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride?
methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride has a molecular weight of 305.20 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride is sourced from PubChem (CID 120833596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).