2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate

C17H25NO2 — CID 18710312

IUPAC2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate
SMILESCC(C)COC(=O)c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C17H25NO2/c1-14(2)13-20-17(19)16-8-6-15(7-9-16)12-18-10-4-3-5-11-18/h6-9,14H,3-5,10-13H2,1-2H3
InChIKeyBGZCQOVKNQTUTE-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.49
Rot. Bonds5

About 2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate

2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate (PubChem CID 18710312) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate
PubChem CID18710312
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate
SMILESCC(C)COC(=O)c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C17H25NO2/c1-14(2)13-20-17(19)16-8-6-15(7-9-16)12-18-10-4-3-5-11-18/h6-9,14H,3-5,10-13H2,1-2H3
InChIKeyBGZCQOVKNQTUTE-UHFFFAOYSA-N
XLogP3.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
2-methylpropyl 4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoate
CID 18710319
2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
2-piperidin-1-ylethyl 4-(2-methylpropoxy)benzoate
CID 3518904
N-(3-methylbutan-2-yl)-4-(piperidin-1-ylmethyl)benzamide
CID 133249904
pent-4-ynyl 4-(pyrrolidin-1-ylmethyl)benzoate
CID 100751045
2-methylpropyl 4-aminobenzoate
CID 23616374
2,2-dimethyl-1-[4-(piperidin-1-ylmethyl)phenyl]propan-1-one
CID 158551228
1-(oxolan-3-yl)ethyl 4-(piperidin-1-ylmethyl)benzoate
CID 119033025
2-methylpropyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate
CID 68835926
2-methylpropanoyloxymethyl 4-(morpholin-4-ylmethyl)benzoate
CID 18710298
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate?
The IUPAC name of 2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate (CID 18710312) is 2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate.
What is the SMILES notation for 2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate?
The canonical SMILES for 2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate is CC(C)COC(=O)c1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate?
The InChIKey is BGZCQOVKNQTUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-14(2)13-20-17(19)16-8-6-15(7-9-16)12-18-10-4-3-5-11-18/h6-9,14H,3-5,10-13H2,1-2H3.
What are the key properties of 2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate?
2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate has a molecular weight of 275.39 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate is sourced from PubChem (CID 18710312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).