4-(4-methylpiperazin-1-yl)benzoate

C12H15N2O2- — CID 86673981

IUPAC4-(4-methylpiperazin-1-yl)benzoate
SMILESCN1CCN(c2ccc(C(=O)[O-])cc2)CC1
InChIInChI=1S/C12H16N2O2/c1-13-6-8-14(9-7-13)11-4-2-10(3-5-11)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)/p-1
InChIKeyUCFZVQHKTRSZMM-UHFFFAOYSA-M
MW219.26 g/mol
LogP-0.20
Rot. Bonds2

About 4-(4-methylpiperazin-1-yl)benzoate

4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 86673981) has the molecular formula C12H15N2O2- and a molecular weight of 219.26 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)benzoate
PubChem CID86673981
Molecular FormulaC12H15N2O2-
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name4-(4-methylpiperazin-1-yl)benzoate
SMILESCN1CCN(c2ccc(C(=O)[O-])cc2)CC1
InChIInChI=1S/C12H16N2O2/c1-13-6-8-14(9-7-13)11-4-2-10(3-5-11)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)/p-1
InChIKeyUCFZVQHKTRSZMM-UHFFFAOYSA-M
XLogP-0.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
CID 86712573
4-(4-methylpiperidin-1-yl)benzoate
CID 7023615
4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride
CID 18525908
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
4-(1,3-thiazolidin-3-yl)benzoate
CID 140714322
1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108992269
N'-ethyl-4-(4-methylpiperazin-1-yl)benzohydrazide
CID 177376836
2-amino-2-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]butan-1-one
CID 146187047
2-[4-(4-methylpiperazin-1-yl)phenyl]acetic acid
CID 28807075
N-(4-fluorophenyl)sulfonyl-4-(4-methylpiperazin-1-yl)benzamide
CID 155988728
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of 4-(4-methylpiperazin-1-yl)benzoate (CID 86673981) is 4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)benzoate is CN1CCN(c2ccc(C(=O)[O-])cc2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is UCFZVQHKTRSZMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16N2O2/c1-13-6-8-14(9-7-13)11-4-2-10(3-5-11)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)/p-1.
What are the key properties of 4-(4-methylpiperazin-1-yl)benzoate?
4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 219.26 g/mol, XLogP of -0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 86673981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).