2,2-dimethyl-1-(4-phenylpiperidin-1-yl)but-3-en-1-one

C17H23NO — CID 139215922

IUPAC2,2-dimethyl-1-(4-phenylpiperidin-1-yl)but-3-en-1-one
SMILESC=CC(C)(C)C(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C17H23NO/c1-4-17(2,3)16(19)18-12-10-15(11-13-18)14-8-6-5-7-9-14/h4-9,15H,1,10-13H2,2-3H3
InChIKeyUVGRXSPWIQCVDQ-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.60
Rot. Bonds3

About 2,2-dimethyl-1-(4-phenylpiperidin-1-yl)but-3-en-1-one

2,2-dimethyl-1-(4-phenylpiperidin-1-yl)but-3-en-1-one (PubChem CID 139215922) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 2,2-dimethyl-1-(4-phenylpiperidin-1-yl)but-3-en-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(4-phenylpiperidin-1-yl)but-3-en-1-one
PubChem CID139215922
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name2,2-dimethyl-1-(4-phenylpiperidin-1-yl)but-3-en-1-one
SMILESC=CC(C)(C)C(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C17H23NO/c1-4-17(2,3)16(19)18-12-10-15(11-13-18)14-8-6-5-7-9-14/h4-9,15H,1,10-13H2,2-3H3
InChIKeyUVGRXSPWIQCVDQ-UHFFFAOYSA-N
XLogP3.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-1-(4-phenylpiperidin-1-yl)pent-4-en-1-one
CID 72708672
2,2-diethyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 13249816
4-phenylpiperidine-1-carbothioic S-acid
CID 174725157
2,2-dimethyl-1-(3-phenyl-1,2-oxazolidin-2-yl)but-3-en-1-one
CID 121446372
3-hydroxy-3-phenyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 110024551
2-amino-2-phenyl-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 120588873
(1-methylpiperidin-4-yl)-(4-phenylpiperidin-1-yl)methanone
CID 91806523
3-(1-prop-2-enoylpiperidin-4-yl)benzoic acid
CID 155822930
2-methyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid
CID 114997894
morpholin-4-yl-(4-phenylpiperidin-1-yl)methanone
CID 67308530
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
1-(4-phenylpiperidin-1-yl)ethanone;4-piperidin-4-ylbenzoic acid
CID 158544804

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(4-phenylpiperidin-1-yl)but-3-en-1-one?
The IUPAC name of 2,2-dimethyl-1-(4-phenylpiperidin-1-yl)but-3-en-1-one (CID 139215922) is 2,2-dimethyl-1-(4-phenylpiperidin-1-yl)but-3-en-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(4-phenylpiperidin-1-yl)but-3-en-1-one?
The canonical SMILES for 2,2-dimethyl-1-(4-phenylpiperidin-1-yl)but-3-en-1-one is C=CC(C)(C)C(=O)N1CCC(c2ccccc2)CC1.
What is the InChIKey of 2,2-dimethyl-1-(4-phenylpiperidin-1-yl)but-3-en-1-one?
The InChIKey is UVGRXSPWIQCVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-4-17(2,3)16(19)18-12-10-15(11-13-18)14-8-6-5-7-9-14/h4-9,15H,1,10-13H2,2-3H3.
What are the key properties of 2,2-dimethyl-1-(4-phenylpiperidin-1-yl)but-3-en-1-one?
2,2-dimethyl-1-(4-phenylpiperidin-1-yl)but-3-en-1-one has a molecular weight of 257.38 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(4-phenylpiperidin-1-yl)but-3-en-1-one is sourced from PubChem (CID 139215922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).