4-(4-methylpiperidin-1-yl)benzoate

C13H16NO2- — CID 7023615

IUPAC4-(4-methylpiperidin-1-yl)benzoate
SMILESCC1CCN(c2ccc(C(=O)[O-])cc2)CC1
InChIInChI=1S/C13H17NO2/c1-10-6-8-14(9-7-10)12-4-2-11(3-5-12)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)/p-1
InChIKeyZIFMYTNXBNDWLU-UHFFFAOYSA-M
MW218.28 g/mol
LogP1.29
Rot. Bonds2

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

4-(4-methylpiperidin-1-yl)benzoate (PubChem CID 7023615) has the molecular formula C13H16NO2- and a molecular weight of 218.28 g/mol. Its IUPAC name is 4-(4-methylpiperidin-1-yl)benzoate.

Molecular Properties

Compound Name4-(4-methylpiperidin-1-yl)benzoate
PubChem CID7023615
Molecular FormulaC13H16NO2-
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name4-(4-methylpiperidin-1-yl)benzoate
SMILESCC1CCN(c2ccc(C(=O)[O-])cc2)CC1
InChIInChI=1S/C13H17NO2/c1-10-6-8-14(9-7-10)12-4-2-11(3-5-12)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)/p-1
InChIKeyZIFMYTNXBNDWLU-UHFFFAOYSA-M
XLogP1.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methylpiperazin-1-yl)benzoate
CID 86673981
2-(methylamino)-1-[4-(4-methylpiperidin-1-yl)phenyl]propan-1-one
CID 83971788
4-[[4-(4-methylpiperidin-1-yl)phenyl]sulfamoyl]benzoic acid
CID 25358953
1-[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 172887332
cyclobutyl-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone
CID 113079073
4-(1,3-thiazolidin-3-yl)benzoate
CID 140714322
N-(4-methylphenyl)-N'-[4-(4-methylpiperidin-1-yl)phenyl]oxamide
CID 108986754
ethane;4-methyl-1-phenylpiperidine
CID 143180672
N-[4-(4-methylpiperidin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9033710
4-methyl-1-(4-pyrrol-1-ylphenyl)piperidine
CID 91674771
N-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-1-carboxamide
CID 108987878
N'-hydroxy-4-(4-methylazepan-1-yl)benzenecarboximidamide
CID 77001998

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperidin-1-yl)benzoate?
The IUPAC name of 4-(4-methylpiperidin-1-yl)benzoate (CID 7023615) is 4-(4-methylpiperidin-1-yl)benzoate.
What is the SMILES notation for 4-(4-methylpiperidin-1-yl)benzoate?
The canonical SMILES for 4-(4-methylpiperidin-1-yl)benzoate is CC1CCN(c2ccc(C(=O)[O-])cc2)CC1.
What is the InChIKey of 4-(4-methylpiperidin-1-yl)benzoate?
The InChIKey is ZIFMYTNXBNDWLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17NO2/c1-10-6-8-14(9-7-10)12-4-2-11(3-5-12)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)/p-1.
What are the key properties of 4-(4-methylpiperidin-1-yl)benzoate?
4-(4-methylpiperidin-1-yl)benzoate has a molecular weight of 218.28 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperidin-1-yl)benzoate is sourced from PubChem (CID 7023615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).