5,5-dimethyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]hexan-1-one

C18H31NO — CID 167387201

IUPAC5,5-dimethyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]hexan-1-one
SMILESCC(C)C#CC1CCN(C(=O)CCCC(C)(C)C)CC1
InChIInChI=1S/C18H31NO/c1-15(2)8-9-16-10-13-19(14-11-16)17(20)7-6-12-18(3,4)5/h15-16H,6-7,10-14H2,1-5H3
InChIKeyNTABNPBBIASZKJ-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.10
Rot. Bonds3

About 5,5-dimethyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]hexan-1-one

5,5-dimethyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]hexan-1-one (PubChem CID 167387201) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 5,5-dimethyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name5,5-dimethyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]hexan-1-one
PubChem CID167387201
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name5,5-dimethyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]hexan-1-one
SMILESCC(C)C#CC1CCN(C(=O)CCCC(C)(C)C)CC1
InChIInChI=1S/C18H31NO/c1-15(2)8-9-16-10-13-19(14-11-16)17(20)7-6-12-18(3,4)5/h15-16H,6-7,10-14H2,1-5H3
InChIKeyNTABNPBBIASZKJ-UHFFFAOYSA-N
XLogP4.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-3-oxopropanoyl fluoride
CID 155740588
1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-2-(2,3,3,4-tetramethylpentan-2-ylamino)ethanone
CID 162766934
1-[4-(1-aminoethyl)piperidin-1-yl]-5,5-dimethylhexan-1-one;hydrochloride
CID 119520948
5,5-dimethyl-1-[4-(methylamino)piperidin-1-yl]hexan-1-one
CID 119564039
3-methyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]butan-2-one
CID 167366052
1-[4-(ethylaminomethyl)piperidin-1-yl]-5,5-dimethylhexan-1-one
CID 119648376
1-(4-but-1-ynylpiperidin-1-yl)pentan-1-one
CID 171554477
4,4-dimethyl-1-(4-methylpiperidin-1-yl)pentan-1-one
CID 70915057
3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]propanamide
CID 155582693
1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one
CID 119418751
1-(4-tert-butylpiperazin-1-yl)-6,6-dimethylheptan-1-one
CID 126654356
7,7-dimethyl-1-(4-methylpiperazin-1-yl)octan-1-one
CID 138647099

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]hexan-1-one?
The IUPAC name of 5,5-dimethyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]hexan-1-one (CID 167387201) is 5,5-dimethyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]hexan-1-one.
What is the SMILES notation for 5,5-dimethyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]hexan-1-one?
The canonical SMILES for 5,5-dimethyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]hexan-1-one is CC(C)C#CC1CCN(C(=O)CCCC(C)(C)C)CC1.
What is the InChIKey of 5,5-dimethyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]hexan-1-one?
The InChIKey is NTABNPBBIASZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-15(2)8-9-16-10-13-19(14-11-16)17(20)7-6-12-18(3,4)5/h15-16H,6-7,10-14H2,1-5H3.
What are the key properties of 5,5-dimethyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]hexan-1-one?
5,5-dimethyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]hexan-1-one has a molecular weight of 277.45 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 167387201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).