methyl 2,4-dimethyl-5-(piperazin-1-ylmethyl)benzoate

C15H22N2O2 — CID 117410910

IUPACmethyl 2,4-dimethyl-5-(piperazin-1-ylmethyl)benzoate
SMILESCOC(=O)c1cc(CN2CCNCC2)c(C)cc1C
InChIInChI=1S/C15H22N2O2/c1-11-8-12(2)14(15(18)19-3)9-13(11)10-17-6-4-16-5-7-17/h8-9,16H,4-7,10H2,1-3H3
InChIKeyWDOKFINXFAXXRD-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.50
Rot. Bonds3

About methyl 2,4-dimethyl-5-(piperazin-1-ylmethyl)benzoate

methyl 2,4-dimethyl-5-(piperazin-1-ylmethyl)benzoate (PubChem CID 117410910) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-(piperazin-1-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-(piperazin-1-ylmethyl)benzoate
PubChem CID117410910
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namemethyl 2,4-dimethyl-5-(piperazin-1-ylmethyl)benzoate
SMILESCOC(=O)c1cc(CN2CCNCC2)c(C)cc1C
InChIInChI=1S/C15H22N2O2/c1-11-8-12(2)14(15(18)19-3)9-13(11)10-17-6-4-16-5-7-17/h8-9,16H,4-7,10H2,1-3H3
InChIKeyWDOKFINXFAXXRD-UHFFFAOYSA-N
XLogP1.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(piperazin-1-ylmethyl)benzoate
CID 44829012
methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride
CID 120833596
methyl 3-methyl-5-(piperazin-1-ylmethyl)furan-2-carboxylate
CID 43162328
methyl 2-(piperazin-1-ylmethyl)furan-3-carboxylate
CID 43162349
2-[5-methyl-2-(piperazin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 130455530
1-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]ethanone
CID 43237144
1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-1,4-diazepane
CID 82305364
methyl 2-methyl-5-(3-piperazin-1-ylpropylsulfamoyl)furan-3-carboxylate
CID 119994394
1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 22975139
1-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]piperazine
CID 82305365
methyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride
CID 119994439
1-[(2-bromo-4,5-dimethylphenyl)methyl]piperazine
CID 82553993

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-(piperazin-1-ylmethyl)benzoate?
The IUPAC name of methyl 2,4-dimethyl-5-(piperazin-1-ylmethyl)benzoate (CID 117410910) is methyl 2,4-dimethyl-5-(piperazin-1-ylmethyl)benzoate.
What is the SMILES notation for methyl 2,4-dimethyl-5-(piperazin-1-ylmethyl)benzoate?
The canonical SMILES for methyl 2,4-dimethyl-5-(piperazin-1-ylmethyl)benzoate is COC(=O)c1cc(CN2CCNCC2)c(C)cc1C.
What is the InChIKey of methyl 2,4-dimethyl-5-(piperazin-1-ylmethyl)benzoate?
The InChIKey is WDOKFINXFAXXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11-8-12(2)14(15(18)19-3)9-13(11)10-17-6-4-16-5-7-17/h8-9,16H,4-7,10H2,1-3H3.
What are the key properties of methyl 2,4-dimethyl-5-(piperazin-1-ylmethyl)benzoate?
methyl 2,4-dimethyl-5-(piperazin-1-ylmethyl)benzoate has a molecular weight of 262.35 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-(piperazin-1-ylmethyl)benzoate is sourced from PubChem (CID 117410910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).