ethyl 4-[3-(1-cyclobutyl-4-propylpiperidin-4-yl)prop-1-ynyl]benzoate

C24H33NO2 — CID 71157952

IUPACethyl 4-[3-(1-cyclobutyl-4-propylpiperidin-4-yl)prop-1-ynyl]benzoate
SMILESCCCC1(CC#Cc2ccc(C(=O)OCC)cc2)CCN(C2CCC2)CC1
InChIInChI=1S/C24H33NO2/c1-3-14-24(16-18-25(19-17-24)22-8-5-9-22)15-6-7-20-10-12-21(13-11-20)23(26)27-4-2/h10-13,22H,3-5,8-9,14-19H2,1-2H3
InChIKeyXLOACVPUMSFQFW-UHFFFAOYSA-N
MW367.53 g/mol
LogP5.04
Rot. Bonds6

About ethyl 4-[3-(1-cyclobutyl-4-propylpiperidin-4-yl)prop-1-ynyl]benzoate

ethyl 4-[3-(1-cyclobutyl-4-propylpiperidin-4-yl)prop-1-ynyl]benzoate (PubChem CID 71157952) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is ethyl 4-[3-(1-cyclobutyl-4-propylpiperidin-4-yl)prop-1-ynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(1-cyclobutyl-4-propylpiperidin-4-yl)prop-1-ynyl]benzoate
PubChem CID71157952
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Nameethyl 4-[3-(1-cyclobutyl-4-propylpiperidin-4-yl)prop-1-ynyl]benzoate
SMILESCCCC1(CC#Cc2ccc(C(=O)OCC)cc2)CCN(C2CCC2)CC1
InChIInChI=1S/C24H33NO2/c1-3-14-24(16-18-25(19-17-24)22-8-5-9-22)15-6-7-20-10-12-21(13-11-20)23(26)27-4-2/h10-13,22H,3-5,8-9,14-19H2,1-2H3
InChIKeyXLOACVPUMSFQFW-UHFFFAOYSA-N
XLogP5.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1-cyclobutyl-4-propylpiperidin-4-yl)prop-1-ynyl]benzoate?
The IUPAC name of ethyl 4-[3-(1-cyclobutyl-4-propylpiperidin-4-yl)prop-1-ynyl]benzoate (CID 71157952) is ethyl 4-[3-(1-cyclobutyl-4-propylpiperidin-4-yl)prop-1-ynyl]benzoate.
What is the SMILES notation for ethyl 4-[3-(1-cyclobutyl-4-propylpiperidin-4-yl)prop-1-ynyl]benzoate?
The canonical SMILES for ethyl 4-[3-(1-cyclobutyl-4-propylpiperidin-4-yl)prop-1-ynyl]benzoate is CCCC1(CC#Cc2ccc(C(=O)OCC)cc2)CCN(C2CCC2)CC1.
What is the InChIKey of ethyl 4-[3-(1-cyclobutyl-4-propylpiperidin-4-yl)prop-1-ynyl]benzoate?
The InChIKey is XLOACVPUMSFQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO2/c1-3-14-24(16-18-25(19-17-24)22-8-5-9-22)15-6-7-20-10-12-21(13-11-20)23(26)27-4-2/h10-13,22H,3-5,8-9,14-19H2,1-2H3.
What are the key properties of ethyl 4-[3-(1-cyclobutyl-4-propylpiperidin-4-yl)prop-1-ynyl]benzoate?
ethyl 4-[3-(1-cyclobutyl-4-propylpiperidin-4-yl)prop-1-ynyl]benzoate has a molecular weight of 367.53 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1-cyclobutyl-4-propylpiperidin-4-yl)prop-1-ynyl]benzoate is sourced from PubChem (CID 71157952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).