methyl 4-chloro-3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]benzoate;hydrochloride

C15H22Cl2N2O2 — CID 120844686

IUPACmethyl 4-chloro-3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cl)c(CN2[C@H](C)CNC[C@@H]2C)c1.Cl
InChIInChI=1S/C15H21ClN2O2.ClH/c1-10-7-17-8-11(2)18(10)9-13-6-12(15(19)20-3)4-5-14(13)16;/h4-6,10-11,17H,7-9H2,1-3H3;1H/t10-,11+;
InChIKeyFZRWIIYNODWWQE-NJJJQDLFSA-N
MW333.26 g/mol
LogP2.73
Rot. Bonds3

About methyl 4-chloro-3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]benzoate;hydrochloride

methyl 4-chloro-3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]benzoate;hydrochloride (PubChem CID 120844686) has the molecular formula C15H22Cl2N2O2 and a molecular weight of 333.26 g/mol. Its IUPAC name is methyl 4-chloro-3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]benzoate;hydrochloride
PubChem CID120844686
Molecular FormulaC15H22Cl2N2O2
Molecular Weight333.26 g/mol
Exact Mass332.11
IUPAC Namemethyl 4-chloro-3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cl)c(CN2[C@H](C)CNC[C@@H]2C)c1.Cl
InChIInChI=1S/C15H21ClN2O2.ClH/c1-10-7-17-8-11(2)18(10)9-13-6-12(15(19)20-3)4-5-14(13)16;/h4-6,10-11,17H,7-9H2,1-3H3;1H/t10-,11+;
InChIKeyFZRWIIYNODWWQE-NJJJQDLFSA-N
XLogP2.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

Analyze methyl 4-chloro-3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]benzoate;hydrochloride with MolForge

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Related Compounds

methyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate
CID 120839051
methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride
CID 120833596
methyl 4-chloro-3-[[methyl(piperidin-4-yl)amino]methyl]benzoate;hydrochloride
CID 120835241
methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate
CID 110027492
methyl 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-chlorobenzoate;hydrochloride
CID 120841858
methyl 4-chloro-3-[(3-hydroxypiperidin-1-yl)methyl]benzoate
CID 110027489
1-[3-[(2,6-dimethylpiperazin-1-yl)methyl]-4-ethoxyphenyl]ethanone
CID 63911813
methyl 3-[(3-aminopiperidin-1-yl)methyl]-4-chlorobenzoate
CID 120834745
methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 110027496
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-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]benzoate
CID 102766971

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-chloro-3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]benzoate;hydrochloride (CID 120844686) is methyl 4-chloro-3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-chloro-3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-chloro-3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]benzoate;hydrochloride is COC(=O)c1ccc(Cl)c(CN2[C@H](C)CNC[C@@H]2C)c1.Cl.
What is the InChIKey of methyl 4-chloro-3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]benzoate;hydrochloride?
The InChIKey is FZRWIIYNODWWQE-NJJJQDLFSA-N. The full InChI is InChI=1S/C15H21ClN2O2.ClH/c1-10-7-17-8-11(2)18(10)9-13-6-12(15(19)20-3)4-5-14(13)16;/h4-6,10-11,17H,7-9H2,1-3H3;1H/t10-,11+;.
What are the key properties of methyl 4-chloro-3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]benzoate;hydrochloride?
methyl 4-chloro-3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]benzoate;hydrochloride has a molecular weight of 333.26 g/mol, XLogP of 2.73, 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-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]benzoate;hydrochloride is sourced from PubChem (CID 120844686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).