1-(3,4-dimethylcyclohexyl)-3-piperidin-2-ylpropan-1-one

C16H29NO — CID 116563596

IUPAC1-(3,4-dimethylcyclohexyl)-3-piperidin-2-ylpropan-1-one
SMILESCC1CCC(C(=O)CCC2CCCCN2)CC1C
InChIInChI=1S/C16H29NO/c1-12-6-7-14(11-13(12)2)16(18)9-8-15-5-3-4-10-17-15/h12-15,17H,3-11H2,1-2H3
InChIKeyMMZSNRDJDVDFAT-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.55
Rot. Bonds4

About 1-(3,4-dimethylcyclohexyl)-3-piperidin-2-ylpropan-1-one

1-(3,4-dimethylcyclohexyl)-3-piperidin-2-ylpropan-1-one (PubChem CID 116563596) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)-3-piperidin-2-ylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)-3-piperidin-2-ylpropan-1-one
PubChem CID116563596
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name1-(3,4-dimethylcyclohexyl)-3-piperidin-2-ylpropan-1-one
SMILESCC1CCC(C(=O)CCC2CCCCN2)CC1C
InChIInChI=1S/C16H29NO/c1-12-6-7-14(11-13(12)2)16(18)9-8-15-5-3-4-10-17-15/h12-15,17H,3-11H2,1-2H3
InChIKeyMMZSNRDJDVDFAT-UHFFFAOYSA-N
XLogP3.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(oxan-3-yl)-3-piperidin-2-ylpropan-1-one
CID 107138340
3-(azepan-2-yl)propanoic acid
CID 69475849
N-methyl-3-[(2S)-piperidin-2-yl]propanamide
CID 94374343
2-cyclobutyl-1-(3,4-dimethylcyclohexyl)ethanone
CID 103167882
1-methoxy-4-piperidin-2-ylbutan-2-one
CID 116563611
(3,3,5-trimethylcyclohexyl) 3-piperidin-2-ylpropanoate
CID 63541867
cyclopentyl 3-piperidin-2-ylpropanoate
CID 62215567
1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-piperidin-2-ylpropan-1-one
CID 62210734
N-(2-cyclohexylethyl)-3-piperidin-2-ylpropanamide
CID 62210016
N-[(2R)-1-hydroxypropan-2-yl]-3-piperidin-2-ylpropanamide
CID 107218481
N-[(2S)-1-hydroxypropan-2-yl]-3-piperidin-2-ylpropanamide
CID 107218985
cyclopentyl-(3,4-dimethylcyclohexyl)methanone
CID 64739226

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexyl)-3-piperidin-2-ylpropan-1-one?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)-3-piperidin-2-ylpropan-1-one (CID 116563596) is 1-(3,4-dimethylcyclohexyl)-3-piperidin-2-ylpropan-1-one.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)-3-piperidin-2-ylpropan-1-one?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)-3-piperidin-2-ylpropan-1-one is CC1CCC(C(=O)CCC2CCCCN2)CC1C.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)-3-piperidin-2-ylpropan-1-one?
The InChIKey is MMZSNRDJDVDFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-12-6-7-14(11-13(12)2)16(18)9-8-15-5-3-4-10-17-15/h12-15,17H,3-11H2,1-2H3.
What are the key properties of 1-(3,4-dimethylcyclohexyl)-3-piperidin-2-ylpropan-1-one?
1-(3,4-dimethylcyclohexyl)-3-piperidin-2-ylpropan-1-one has a molecular weight of 251.41 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexyl)-3-piperidin-2-ylpropan-1-one is sourced from PubChem (CID 116563596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).