(E)-3-(4-tert-butylphenyl)-1-piperidin-1-ylprop-2-en-1-one

C18H25NO — CID 874473

IUPAC(E)-3-(4-tert-butylphenyl)-1-piperidin-1-ylprop-2-en-1-one
SMILESCC(C)(C)c1ccc(/C=C/C(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H25NO/c1-18(2,3)16-10-7-15(8-11-16)9-12-17(20)19-13-5-4-6-14-19/h7-12H,4-6,13-14H2,1-3H3/b12-9+
InChIKeyHAMXVSVSDLBHFG-FMIVXFBMSA-N
MW271.40 g/mol
LogP4.01
Rot. Bonds2

About (E)-3-(4-tert-butylphenyl)-1-piperidin-1-ylprop-2-en-1-one

(E)-3-(4-tert-butylphenyl)-1-piperidin-1-ylprop-2-en-1-one (PubChem CID 874473) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-1-piperidin-1-ylprop-2-en-1-one
PubChem CID874473
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(E)-3-(4-tert-butylphenyl)-1-piperidin-1-ylprop-2-en-1-one
SMILESCC(C)(C)c1ccc(/C=C/C(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H25NO/c1-18(2,3)16-10-7-15(8-11-16)9-12-17(20)19-13-5-4-6-14-19/h7-12H,4-6,13-14H2,1-3H3/b12-9+
InChIKeyHAMXVSVSDLBHFG-FMIVXFBMSA-N
XLogP4.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-1-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-1-piperidin-1-ylprop-2-en-1-one (CID 874473) is (E)-3-(4-tert-butylphenyl)-1-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-1-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-1-piperidin-1-ylprop-2-en-1-one is CC(C)(C)c1ccc(/C=C/C(=O)N2CCCCC2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-1-piperidin-1-ylprop-2-en-1-one?
The InChIKey is HAMXVSVSDLBHFG-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H25NO/c1-18(2,3)16-10-7-15(8-11-16)9-12-17(20)19-13-5-4-6-14-19/h7-12H,4-6,13-14H2,1-3H3/b12-9+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-1-piperidin-1-ylprop-2-en-1-one?
(E)-3-(4-tert-butylphenyl)-1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 271.40 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 874473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).