2,5-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one;hydrochloride

C16H20ClNO — CID 3047375

IUPAC2,5-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one;hydrochloride
SMILESCC1CN(CC#Cc2ccccc2)C(C)CC1=O.Cl
InChIInChI=1S/C16H19NO.ClH/c1-13-12-17(14(2)11-16(13)18)10-6-9-15-7-4-3-5-8-15;/h3-5,7-8,13-14H,10-12H2,1-2H3;1H
InChIKeyIEOYVUHGQQNNFR-UHFFFAOYSA-N
MW277.79 g/mol
LogP2.76
Rot. Bonds1

About 2,5-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one;hydrochloride

2,5-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one;hydrochloride (PubChem CID 3047375) has the molecular formula C16H20ClNO and a molecular weight of 277.79 g/mol. Its IUPAC name is 2,5-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one;hydrochloride.

Molecular Properties

Compound Name2,5-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one;hydrochloride
PubChem CID3047375
Molecular FormulaC16H20ClNO
Molecular Weight277.79 g/mol
Exact Mass277.12
IUPAC Name2,5-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one;hydrochloride
SMILESCC1CN(CC#Cc2ccccc2)C(C)CC1=O.Cl
InChIInChI=1S/C16H19NO.ClH/c1-13-12-17(14(2)11-16(13)18)10-6-9-15-7-4-3-5-8-15;/h3-5,7-8,13-14H,10-12H2,1-2H3;1H
InChIKeyIEOYVUHGQQNNFR-UHFFFAOYSA-N
XLogP2.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.79
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one;hydrochloride?
The IUPAC name of 2,5-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one;hydrochloride (CID 3047375) is 2,5-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one;hydrochloride.
What is the SMILES notation for 2,5-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one;hydrochloride?
The canonical SMILES for 2,5-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one;hydrochloride is CC1CN(CC#Cc2ccccc2)C(C)CC1=O.Cl.
What is the InChIKey of 2,5-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one;hydrochloride?
The InChIKey is IEOYVUHGQQNNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO.ClH/c1-13-12-17(14(2)11-16(13)18)10-6-9-15-7-4-3-5-8-15;/h3-5,7-8,13-14H,10-12H2,1-2H3;1H.
What are the key properties of 2,5-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one;hydrochloride?
2,5-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one;hydrochloride has a molecular weight of 277.79 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(3-phenylprop-2-ynyl)piperidin-4-one;hydrochloride is sourced from PubChem (CID 3047375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).