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

C18H25NO — CID 72708672

IUPAC3,3-dimethyl-1-(4-phenylpiperidin-1-yl)pent-4-en-1-one
SMILESC=CC(C)(C)CC(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C18H25NO/c1-4-18(2,3)14-17(20)19-12-10-16(11-13-19)15-8-6-5-7-9-15/h4-9,16H,1,10-14H2,2-3H3
InChIKeyPYONBPCKLWLCHY-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.99
Rot. Bonds4

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

3,3-dimethyl-1-(4-phenylpiperidin-1-yl)pent-4-en-1-one (PubChem CID 72708672) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-phenylpiperidin-1-yl)pent-4-en-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-phenylpiperidin-1-yl)pent-4-en-1-one
PubChem CID72708672
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name3,3-dimethyl-1-(4-phenylpiperidin-1-yl)pent-4-en-1-one
SMILESC=CC(C)(C)CC(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C18H25NO/c1-4-18(2,3)14-17(20)19-12-10-16(11-13-19)15-8-6-5-7-9-15/h4-9,16H,1,10-14H2,2-3H3
InChIKeyPYONBPCKLWLCHY-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
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-hydroxy-3-phenyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 110024551
2,2-dimethyl-1-(4-phenylpiperidin-1-yl)but-3-en-1-one
CID 139215922
2-anilino-1-(4-phenylpiperidin-1-yl)ethanone;hydrochloride
CID 119703042
3,3,3-trifluoro-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 126796221
2,2-diethyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 13249816
2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid
CID 104569524
2-(4-methylpiperazin-1-yl)-1-(4-phenylpiperidin-1-yl)ethanone
CID 141171395
4-phenylpiperidine-1-carbothioic S-acid
CID 174725157
1-(4-phenylpiperidin-1-yl)-2-piperazin-1-ylethanone
CID 22355892
2,2-dimethyl-3-[(3-phenylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 115428722
4-amino-3-methoxy-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 103155063
(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 95139906

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-phenylpiperidin-1-yl)pent-4-en-1-one?
The IUPAC name of 3,3-dimethyl-1-(4-phenylpiperidin-1-yl)pent-4-en-1-one (CID 72708672) is 3,3-dimethyl-1-(4-phenylpiperidin-1-yl)pent-4-en-1-one.
What is the SMILES notation for 3,3-dimethyl-1-(4-phenylpiperidin-1-yl)pent-4-en-1-one?
The canonical SMILES for 3,3-dimethyl-1-(4-phenylpiperidin-1-yl)pent-4-en-1-one is C=CC(C)(C)CC(=O)N1CCC(c2ccccc2)CC1.
What is the InChIKey of 3,3-dimethyl-1-(4-phenylpiperidin-1-yl)pent-4-en-1-one?
The InChIKey is PYONBPCKLWLCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-4-18(2,3)14-17(20)19-12-10-16(11-13-19)15-8-6-5-7-9-15/h4-9,16H,1,10-14H2,2-3H3.
What are the key properties of 3,3-dimethyl-1-(4-phenylpiperidin-1-yl)pent-4-en-1-one?
3,3-dimethyl-1-(4-phenylpiperidin-1-yl)pent-4-en-1-one has a molecular weight of 271.40 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-phenylpiperidin-1-yl)pent-4-en-1-one is sourced from PubChem (CID 72708672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).