(E)-3-[4-(2-methylpropyl)phenyl]-1-piperidin-1-ylprop-2-en-1-one

C18H25NO — CID 6116364

IUPAC(E)-3-[4-(2-methylpropyl)phenyl]-1-piperidin-1-ylprop-2-en-1-one
SMILESCC(C)Cc1ccc(/C=C/C(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H25NO/c1-15(2)14-17-8-6-16(7-9-17)10-11-18(20)19-12-4-3-5-13-19/h6-11,15H,3-5,12-14H2,1-2H3/b11-10+
InChIKeyMTEXCGYPBCMAQA-ZHACJKMWSA-N
MW271.40 g/mol
LogP3.91
Rot. Bonds4

About (E)-3-[4-(2-methylpropyl)phenyl]-1-piperidin-1-ylprop-2-en-1-one

(E)-3-[4-(2-methylpropyl)phenyl]-1-piperidin-1-ylprop-2-en-1-one (PubChem CID 6116364) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (E)-3-[4-(2-methylpropyl)phenyl]-1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(2-methylpropyl)phenyl]-1-piperidin-1-ylprop-2-en-1-one
PubChem CID6116364
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(E)-3-[4-(2-methylpropyl)phenyl]-1-piperidin-1-ylprop-2-en-1-one
SMILESCC(C)Cc1ccc(/C=C/C(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H25NO/c1-15(2)14-17-8-6-16(7-9-17)10-11-18(20)19-12-4-3-5-13-19/h6-11,15H,3-5,12-14H2,1-2H3/b11-10+
InChIKeyMTEXCGYPBCMAQA-ZHACJKMWSA-N
XLogP3.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.91
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-(2-methylpropyl)phenyl]-1-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[4-(2-methylpropyl)phenyl]-1-piperidin-1-ylprop-2-en-1-one (CID 6116364) is (E)-3-[4-(2-methylpropyl)phenyl]-1-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(2-methylpropyl)phenyl]-1-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(2-methylpropyl)phenyl]-1-piperidin-1-ylprop-2-en-1-one is CC(C)Cc1ccc(/C=C/C(=O)N2CCCCC2)cc1.
What is the InChIKey of (E)-3-[4-(2-methylpropyl)phenyl]-1-piperidin-1-ylprop-2-en-1-one?
The InChIKey is MTEXCGYPBCMAQA-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H25NO/c1-15(2)14-17-8-6-16(7-9-17)10-11-18(20)19-12-4-3-5-13-19/h6-11,15H,3-5,12-14H2,1-2H3/b11-10+.
What are the key properties of (E)-3-[4-(2-methylpropyl)phenyl]-1-piperidin-1-ylprop-2-en-1-one?
(E)-3-[4-(2-methylpropyl)phenyl]-1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 271.40 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-methylpropyl)phenyl]-1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 6116364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).