1-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpropan-1-one

C16H25NO — CID 90723172

IUPAC1-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpropan-1-one
SMILESCC1=C(C(=O)CCC2CCNCC2)C=CC(C)C1
InChIInChI=1S/C16H25NO/c1-12-3-5-15(13(2)11-12)16(18)6-4-14-7-9-17-10-8-14/h3,5,12,14,17H,4,6-11H2,1-2H3
InChIKeyZWBIBXHUSYEREE-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.25
Rot. Bonds4

About 1-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpropan-1-one

1-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpropan-1-one (PubChem CID 90723172) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpropan-1-one
PubChem CID90723172
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpropan-1-one
SMILESCC1=C(C(=O)CCC2CCNCC2)C=CC(C)C1
InChIInChI=1S/C16H25NO/c1-12-3-5-15(13(2)11-12)16(18)6-4-14-7-9-17-10-8-14/h3,5,12,14,17H,4,6-11H2,1-2H3
InChIKeyZWBIBXHUSYEREE-UHFFFAOYSA-N
XLogP3.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpropan-1-one?
The IUPAC name of 1-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpropan-1-one (CID 90723172) is 1-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpropan-1-one.
What is the SMILES notation for 1-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpropan-1-one?
The canonical SMILES for 1-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpropan-1-one is CC1=C(C(=O)CCC2CCNCC2)C=CC(C)C1.
What is the InChIKey of 1-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpropan-1-one?
The InChIKey is ZWBIBXHUSYEREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-12-3-5-15(13(2)11-12)16(18)6-4-14-7-9-17-10-8-14/h3,5,12,14,17H,4,6-11H2,1-2H3.
What are the key properties of 1-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpropan-1-one?
1-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpropan-1-one has a molecular weight of 247.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-3-piperidin-4-ylpropan-1-one is sourced from PubChem (CID 90723172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).