piperazin-1-yl 3-methylbenzoate

C12H16N2O2 — CID 175416876

IUPACpiperazin-1-yl 3-methylbenzoate
SMILESCc1cccc(C(=O)ON2CCNCC2)c1
InChIInChI=1S/C12H16N2O2/c1-10-3-2-4-11(9-10)12(15)16-14-7-5-13-6-8-14/h2-4,9,13H,5-8H2,1H3
InChIKeyIIKPXYUAURDPIC-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.97
Rot. Bonds2

About piperazin-1-yl 3-methylbenzoate

piperazin-1-yl 3-methylbenzoate (PubChem CID 175416876) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is piperazin-1-yl 3-methylbenzoate.

Molecular Properties

Compound Namepiperazin-1-yl 3-methylbenzoate
PubChem CID175416876
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Namepiperazin-1-yl 3-methylbenzoate
SMILESCc1cccc(C(=O)ON2CCNCC2)c1
InChIInChI=1S/C12H16N2O2/c1-10-3-2-4-11(9-10)12(15)16-14-7-5-13-6-8-14/h2-4,9,13H,5-8H2,1H3
InChIKeyIIKPXYUAURDPIC-UHFFFAOYSA-N
XLogP0.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylbenzoic acid;1-methylpiperazine
CID 174580798
(2,5-dihydroxypyrrol-1-yl) 3-methylbenzoate
CID 90708966
1-[2-(3-methylphenyl)prop-2-enyl]piperazine
CID 82509183
3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 28709214
(3-methylphenyl)-(1-methylpiperazin-2-yl)methanone
CID 116919749
3-methylbenzoic acid
CID 7418
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454797
(3-methylbenzoyl)oxysulfonyl 3-methylbenzoate
CID 87155978
(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene
CID 175518678
hydroxymethyl 3-methylbenzoate
CID 54320661
(1-methylpiperidin-4-yl) 3-methylbenzoate chloride
CID 53347537

Frequently Asked Questions

What is the IUPAC name of piperazin-1-yl 3-methylbenzoate?
The IUPAC name of piperazin-1-yl 3-methylbenzoate (CID 175416876) is piperazin-1-yl 3-methylbenzoate.
What is the SMILES notation for piperazin-1-yl 3-methylbenzoate?
The canonical SMILES for piperazin-1-yl 3-methylbenzoate is Cc1cccc(C(=O)ON2CCNCC2)c1.
What is the InChIKey of piperazin-1-yl 3-methylbenzoate?
The InChIKey is IIKPXYUAURDPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-10-3-2-4-11(9-10)12(15)16-14-7-5-13-6-8-14/h2-4,9,13H,5-8H2,1H3.
What are the key properties of piperazin-1-yl 3-methylbenzoate?
piperazin-1-yl 3-methylbenzoate has a molecular weight of 220.27 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-yl 3-methylbenzoate is sourced from PubChem (CID 175416876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).