methyl 4-chloro-3-[[methyl(piperidin-4-yl)amino]methyl]benzoate;hydrochloride

C15H22Cl2N2O2 — CID 120835241

IUPACmethyl 4-chloro-3-[[methyl(piperidin-4-yl)amino]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cl)c(CN(C)C2CCNCC2)c1.Cl
InChIInChI=1S/C15H21ClN2O2.ClH/c1-18(13-5-7-17-8-6-13)10-12-9-11(15(19)20-2)3-4-14(12)16;/h3-4,9,13,17H,5-8,10H2,1-2H3;1H
InChIKeyOEQBQCOHIWYMRP-UHFFFAOYSA-N
MW333.26 g/mol
LogP2.73
Rot. Bonds4

About methyl 4-chloro-3-[[methyl(piperidin-4-yl)amino]methyl]benzoate;hydrochloride

methyl 4-chloro-3-[[methyl(piperidin-4-yl)amino]methyl]benzoate;hydrochloride (PubChem CID 120835241) has the molecular formula C15H22Cl2N2O2 and a molecular weight of 333.26 g/mol. Its IUPAC name is methyl 4-chloro-3-[[methyl(piperidin-4-yl)amino]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[methyl(piperidin-4-yl)amino]methyl]benzoate;hydrochloride
PubChem CID120835241
Molecular FormulaC15H22Cl2N2O2
Molecular Weight333.26 g/mol
Exact Mass332.11
IUPAC Namemethyl 4-chloro-3-[[methyl(piperidin-4-yl)amino]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cl)c(CN(C)C2CCNCC2)c1.Cl
InChIInChI=1S/C15H21ClN2O2.ClH/c1-18(13-5-7-17-8-6-13)10-12-9-11(15(19)20-2)3-4-14(12)16;/h3-4,9,13,17H,5-8,10H2,1-2H3;1H
InChIKeyOEQBQCOHIWYMRP-UHFFFAOYSA-N
XLogP2.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]benzoate
CID 120838250
1-[4-methoxy-3-[[methyl(piperidin-4-yl)amino]methyl]phenyl]ethanone
CID 43607598
methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride
CID 120833596
methyl 3-chloro-4-[piperidin-4-yl(propyl)sulfamoyl]benzoate;hydrochloride
CID 119993955
N-[(2,5-dichlorophenyl)methyl]-N-methylazepan-4-amine
CID 103519944
methyl 4-chloro-3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]benzoate;hydrochloride
CID 120844686
methyl 4-[methyl(piperidin-4-yl)sulfamoyl]benzoate;hydrochloride
CID 119965724
methyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate
CID 120839051
methyl 4-chloro-3-(piperidin-4-ylsulfamoyl)benzoate
CID 43603231
methyl 2-fluoro-4-[[methyl(piperidin-4-yl)amino]methyl]benzoate
CID 106699120
methyl 3-[[piperidin-4-yl(propyl)amino]methyl]benzoate;hydrochloride
CID 120835573
methyl 3-[[ethyl(piperidin-4-yl)amino]methyl]benzoate
CID 60805783

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[methyl(piperidin-4-yl)amino]methyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-chloro-3-[[methyl(piperidin-4-yl)amino]methyl]benzoate;hydrochloride (CID 120835241) is methyl 4-chloro-3-[[methyl(piperidin-4-yl)amino]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-chloro-3-[[methyl(piperidin-4-yl)amino]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-chloro-3-[[methyl(piperidin-4-yl)amino]methyl]benzoate;hydrochloride is COC(=O)c1ccc(Cl)c(CN(C)C2CCNCC2)c1.Cl.
What is the InChIKey of methyl 4-chloro-3-[[methyl(piperidin-4-yl)amino]methyl]benzoate;hydrochloride?
The InChIKey is OEQBQCOHIWYMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2.ClH/c1-18(13-5-7-17-8-6-13)10-12-9-11(15(19)20-2)3-4-14(12)16;/h3-4,9,13,17H,5-8,10H2,1-2H3;1H.
What are the key properties of methyl 4-chloro-3-[[methyl(piperidin-4-yl)amino]methyl]benzoate;hydrochloride?
methyl 4-chloro-3-[[methyl(piperidin-4-yl)amino]methyl]benzoate;hydrochloride has a molecular weight of 333.26 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[methyl(piperidin-4-yl)amino]methyl]benzoate;hydrochloride is sourced from PubChem (CID 120835241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).