ethyl 3,5-dimethyl-4-[(E)-2-piperidin-4-ylethenyl]benzoate

C18H25NO2 — CID 58870170

IUPACethyl 3,5-dimethyl-4-[(E)-2-piperidin-4-ylethenyl]benzoate
SMILESCCOC(=O)c1cc(C)c(/C=C/C2CCNCC2)c(C)c1
InChIInChI=1S/C18H25NO2/c1-4-21-18(20)16-11-13(2)17(14(3)12-16)6-5-15-7-9-19-10-8-15/h5-6,11-12,15,19H,4,7-10H2,1-3H3/b6-5+
InChIKeyRZBAPNJQHHXZHL-AATRIKPKSA-N
MW287.40 g/mol
LogP3.49
Rot. Bonds4

About ethyl 3,5-dimethyl-4-[(E)-2-piperidin-4-ylethenyl]benzoate

ethyl 3,5-dimethyl-4-[(E)-2-piperidin-4-ylethenyl]benzoate (PubChem CID 58870170) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[(E)-2-piperidin-4-ylethenyl]benzoate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[(E)-2-piperidin-4-ylethenyl]benzoate
PubChem CID58870170
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Nameethyl 3,5-dimethyl-4-[(E)-2-piperidin-4-ylethenyl]benzoate
SMILESCCOC(=O)c1cc(C)c(/C=C/C2CCNCC2)c(C)c1
InChIInChI=1S/C18H25NO2/c1-4-21-18(20)16-11-13(2)17(14(3)12-16)6-5-15-7-9-19-10-8-15/h5-6,11-12,15,19H,4,7-10H2,1-3H3/b6-5+
InChIKeyRZBAPNJQHHXZHL-AATRIKPKSA-N
XLogP3.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[(E)-2-piperidin-4-ylethenyl]benzoate?
The IUPAC name of ethyl 3,5-dimethyl-4-[(E)-2-piperidin-4-ylethenyl]benzoate (CID 58870170) is ethyl 3,5-dimethyl-4-[(E)-2-piperidin-4-ylethenyl]benzoate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[(E)-2-piperidin-4-ylethenyl]benzoate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[(E)-2-piperidin-4-ylethenyl]benzoate is CCOC(=O)c1cc(C)c(/C=C/C2CCNCC2)c(C)c1.
What is the InChIKey of ethyl 3,5-dimethyl-4-[(E)-2-piperidin-4-ylethenyl]benzoate?
The InChIKey is RZBAPNJQHHXZHL-AATRIKPKSA-N. The full InChI is InChI=1S/C18H25NO2/c1-4-21-18(20)16-11-13(2)17(14(3)12-16)6-5-15-7-9-19-10-8-15/h5-6,11-12,15,19H,4,7-10H2,1-3H3/b6-5+.
What are the key properties of ethyl 3,5-dimethyl-4-[(E)-2-piperidin-4-ylethenyl]benzoate?
ethyl 3,5-dimethyl-4-[(E)-2-piperidin-4-ylethenyl]benzoate has a molecular weight of 287.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[(E)-2-piperidin-4-ylethenyl]benzoate is sourced from PubChem (CID 58870170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).