butyl 4-(4-ethylpiperidin-1-yl)benzoate

C18H27NO2 — CID 156711589

IUPACbutyl 4-(4-ethylpiperidin-1-yl)benzoate
SMILESCCCCOC(=O)c1ccc(N2CCC(CC)CC2)cc1
InChIInChI=1S/C18H27NO2/c1-3-5-14-21-18(20)16-6-8-17(9-7-16)19-12-10-15(4-2)11-13-19/h6-9,15H,3-5,10-14H2,1-2H3
InChIKeyPHFHRCYCIBUQAJ-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.27
Rot. Bonds6

About butyl 4-(4-ethylpiperidin-1-yl)benzoate

butyl 4-(4-ethylpiperidin-1-yl)benzoate (PubChem CID 156711589) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is butyl 4-(4-ethylpiperidin-1-yl)benzoate.

Molecular Properties

Compound Namebutyl 4-(4-ethylpiperidin-1-yl)benzoate
PubChem CID156711589
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Namebutyl 4-(4-ethylpiperidin-1-yl)benzoate
SMILESCCCCOC(=O)c1ccc(N2CCC(CC)CC2)cc1
InChIInChI=1S/C18H27NO2/c1-3-5-14-21-18(20)16-6-8-17(9-7-16)19-12-10-15(4-2)11-13-19/h6-9,15H,3-5,10-14H2,1-2H3
InChIKeyPHFHRCYCIBUQAJ-UHFFFAOYSA-N
XLogP4.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate
CID 158696483
butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 129101711
butyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate
CID 21178229
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 168747292
hexyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzoate
CID 22973680
[(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate
CID 67822026
1-[4-(4-ethylpiperidin-1-yl)phenyl]-2,2-dimethylpropan-1-one
CID 58256894
butyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7040384
hexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 157055186
4-(4-decylpiperidin-1-yl)benzoic acid
CID 86127158
butyl 4-(4-amino-2-oxopyrrolidin-1-yl)benzoate
CID 168699215

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-ethylpiperidin-1-yl)benzoate?
The IUPAC name of butyl 4-(4-ethylpiperidin-1-yl)benzoate (CID 156711589) is butyl 4-(4-ethylpiperidin-1-yl)benzoate.
What is the SMILES notation for butyl 4-(4-ethylpiperidin-1-yl)benzoate?
The canonical SMILES for butyl 4-(4-ethylpiperidin-1-yl)benzoate is CCCCOC(=O)c1ccc(N2CCC(CC)CC2)cc1.
What is the InChIKey of butyl 4-(4-ethylpiperidin-1-yl)benzoate?
The InChIKey is PHFHRCYCIBUQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-5-14-21-18(20)16-6-8-17(9-7-16)19-12-10-15(4-2)11-13-19/h6-9,15H,3-5,10-14H2,1-2H3.
What are the key properties of butyl 4-(4-ethylpiperidin-1-yl)benzoate?
butyl 4-(4-ethylpiperidin-1-yl)benzoate has a molecular weight of 289.42 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-ethylpiperidin-1-yl)benzoate is sourced from PubChem (CID 156711589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).