1-[2-methyl-4,5-di(propan-2-yl)piperidin-1-yl]prop-2-en-1-one

C15H27NO — CID 176827739

IUPAC1-[2-methyl-4,5-di(propan-2-yl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C(C)C)C(C(C)C)CC1C
InChIInChI=1S/C15H27NO/c1-7-15(17)16-9-14(11(4)5)13(10(2)3)8-12(16)6/h7,10-14H,1,8-9H2,2-6H3
InChIKeyYKFJIRFNCRXMRV-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.34
Rot. Bonds3

About 1-[2-methyl-4,5-di(propan-2-yl)piperidin-1-yl]prop-2-en-1-one

1-[2-methyl-4,5-di(propan-2-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 176827739) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 1-[2-methyl-4,5-di(propan-2-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-methyl-4,5-di(propan-2-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID176827739
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name1-[2-methyl-4,5-di(propan-2-yl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C(C)C)C(C(C)C)CC1C
InChIInChI=1S/C15H27NO/c1-7-15(17)16-9-14(11(4)5)13(10(2)3)8-12(16)6/h7,10-14H,1,8-9H2,2-6H3
InChIKeyYKFJIRFNCRXMRV-UHFFFAOYSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.34
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-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-en-1-one;hydrochloride
CID 167986073
1-(4-iodo-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one
CID 167185838
1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]prop-2-en-1-one;ethane
CID 161369093
1-[(2S)-5-ethyl-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 138539008
1-[(2S,5S)-5-(dimethylamino)-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 154991904
1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 154591417
ethane;1-(3-hydroxy-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 176981752
1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 156531720
1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
CID 177272460
trimethyl-(1-prop-2-enoylazetidin-2-yl)azanium
CID 58870905
(2R)-4-propan-2-yl-1-prop-2-enoylpiperazine-2-carbonitrile
CID 167020513
1-[2,6-dimethyl-3,4-di(propan-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 176827753

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4,5-di(propan-2-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-methyl-4,5-di(propan-2-yl)piperidin-1-yl]prop-2-en-1-one (CID 176827739) is 1-[2-methyl-4,5-di(propan-2-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-methyl-4,5-di(propan-2-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-methyl-4,5-di(propan-2-yl)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(C(C)C)C(C(C)C)CC1C.
What is the InChIKey of 1-[2-methyl-4,5-di(propan-2-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is YKFJIRFNCRXMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO/c1-7-15(17)16-9-14(11(4)5)13(10(2)3)8-12(16)6/h7,10-14H,1,8-9H2,2-6H3.
What are the key properties of 1-[2-methyl-4,5-di(propan-2-yl)piperidin-1-yl]prop-2-en-1-one?
1-[2-methyl-4,5-di(propan-2-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 237.39 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4,5-di(propan-2-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176827739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).