(E)-2-methyl-1-(4-methyl-4-phenylpiperidin-1-yl)but-2-en-1-one

C17H23NO — CID 174192675

IUPAC(E)-2-methyl-1-(4-methyl-4-phenylpiperidin-1-yl)but-2-en-1-one
SMILESC/C=C(\C)C(=O)N1CCC(C)(c2ccccc2)CC1
InChIInChI=1S/C17H23NO/c1-4-14(2)16(19)18-12-10-17(3,11-13-18)15-8-6-5-7-9-15/h4-9H,10-13H2,1-3H3/b14-4+
InChIKeyXPFYFQSHGJGVFW-LNKIKWGQSA-N
MW257.38 g/mol
LogP3.53
Rot. Bonds2

About (E)-2-methyl-1-(4-methyl-4-phenylpiperidin-1-yl)but-2-en-1-one

(E)-2-methyl-1-(4-methyl-4-phenylpiperidin-1-yl)but-2-en-1-one (PubChem CID 174192675) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is (E)-2-methyl-1-(4-methyl-4-phenylpiperidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-2-methyl-1-(4-methyl-4-phenylpiperidin-1-yl)but-2-en-1-one
PubChem CID174192675
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name(E)-2-methyl-1-(4-methyl-4-phenylpiperidin-1-yl)but-2-en-1-one
SMILESC/C=C(\C)C(=O)N1CCC(C)(c2ccccc2)CC1
InChIInChI=1S/C17H23NO/c1-4-14(2)16(19)18-12-10-17(3,11-13-18)15-8-6-5-7-9-15/h4-9H,10-13H2,1-3H3/b14-4+
InChIKeyXPFYFQSHGJGVFW-LNKIKWGQSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.53
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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Related Compounds

1-(2-methylbut-2-enoyl)-4-phenylpiperidine-4-carboxylic acid
CID 91943939
4-methyl-4-phenyl-1-prop-1-en-2-ylpiperidine
CID 145156044
2,2-dimethyl-1-(4-methyl-4-phenylpiperidin-1-yl)propan-1-one
CID 142910401
2-methyl-3-(4-methyl-4-phenylpiperidin-1-yl)-3-oxopropanoic acid
CID 122065781
4-methyl-N,N,4-triphenylpiperidine-1-carboxamide
CID 21022116
(2R)-6-[(E)-2-methylbut-2-enoyl]-N-phenyl-6-azaspiro[2.5]octane-2-carboxamide
CID 26329891
2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 120549987
3-(4-methyl-4-phenylpiperidine-1-carbonyl)-5-nitrobenzoic acid
CID 120549983
2-methylbutan-2-yl 4-methyl-4-phenylpiperidine-1-carboxylate
CID 174192661
2-(4-chlorophenyl)-2-methyl-1-(4-methyl-4-phenylpiperidin-1-yl)propan-1-one
CID 11717371
1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone
CID 126758606
(2-methoxy-4-propan-2-yloxyphenyl)-(4-methyl-4-phenylpiperidin-1-yl)methanone
CID 138473872

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-1-(4-methyl-4-phenylpiperidin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-2-methyl-1-(4-methyl-4-phenylpiperidin-1-yl)but-2-en-1-one (CID 174192675) is (E)-2-methyl-1-(4-methyl-4-phenylpiperidin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-2-methyl-1-(4-methyl-4-phenylpiperidin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-2-methyl-1-(4-methyl-4-phenylpiperidin-1-yl)but-2-en-1-one is C/C=C(\C)C(=O)N1CCC(C)(c2ccccc2)CC1.
What is the InChIKey of (E)-2-methyl-1-(4-methyl-4-phenylpiperidin-1-yl)but-2-en-1-one?
The InChIKey is XPFYFQSHGJGVFW-LNKIKWGQSA-N. The full InChI is InChI=1S/C17H23NO/c1-4-14(2)16(19)18-12-10-17(3,11-13-18)15-8-6-5-7-9-15/h4-9H,10-13H2,1-3H3/b14-4+.
What are the key properties of (E)-2-methyl-1-(4-methyl-4-phenylpiperidin-1-yl)but-2-en-1-one?
(E)-2-methyl-1-(4-methyl-4-phenylpiperidin-1-yl)but-2-en-1-one has a molecular weight of 257.38 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-1-(4-methyl-4-phenylpiperidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 174192675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).