1-(1-adamantyl)-3-pyridin-3-ylbutan-1-one

C19H25NO — CID 23355090

IUPAC1-(1-adamantyl)-3-pyridin-3-ylbutan-1-one
SMILESCC(CC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIInChI=1S/C19H25NO/c1-13(17-3-2-4-20-12-17)5-18(21)19-9-14-6-15(10-19)8-16(7-14)11-19/h2-4,12-16H,5-11H2,1H3
InChIKeyYTELPHBXYJRLNF-UHFFFAOYSA-N
MW283.41 g/mol
LogP4.36
Rot. Bonds4

About 1-(1-adamantyl)-3-pyridin-3-ylbutan-1-one

1-(1-adamantyl)-3-pyridin-3-ylbutan-1-one (PubChem CID 23355090) has the molecular formula C19H25NO and a molecular weight of 283.41 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-pyridin-3-ylbutan-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)-3-pyridin-3-ylbutan-1-one
PubChem CID23355090
Molecular FormulaC19H25NO
Molecular Weight283.41 g/mol
Exact Mass283.19
IUPAC Name1-(1-adamantyl)-3-pyridin-3-ylbutan-1-one
SMILESCC(CC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIInChI=1S/C19H25NO/c1-13(17-3-2-4-20-12-17)5-18(21)19-9-14-6-15(10-19)8-16(7-14)11-19/h2-4,12-16H,5-11H2,1H3
InChIKeyYTELPHBXYJRLNF-UHFFFAOYSA-N
XLogP4.36
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-pyridin-3-ylethyl adamantane-1-carboxylate
CID 23355085
1-(1-adamantyl)-3-pyridin-3-ylpropan-1-one
CID 23355088
ethyl 3-pyridin-3-ylbutanoate
CID 12727116
N-[3-methyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]adamantane-1-carboxamide
CID 18168798
N,N-diethyl-3-pyridin-3-ylbutanamide
CID 110649111
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-pyridin-3-ylbutan-1-one
CID 120819647
1-(3-methylpiperidin-1-yl)-3-pyridin-3-ylbutan-1-one
CID 110649410
N-(2-methylpropyl)-3-pyridin-3-ylbutanamide
CID 110647374
1-piperazin-1-yl-3-pyridin-3-ylbutan-1-one
CID 82510316
3-pyridin-3-ylbutanal
CID 12727117
N-[(4-methylphenyl)methyl]-3-pyridin-3-ylbutanamide
CID 110647997
1-(1-adamantyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3423474

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-pyridin-3-ylbutan-1-one?
The IUPAC name of 1-(1-adamantyl)-3-pyridin-3-ylbutan-1-one (CID 23355090) is 1-(1-adamantyl)-3-pyridin-3-ylbutan-1-one.
What is the SMILES notation for 1-(1-adamantyl)-3-pyridin-3-ylbutan-1-one?
The canonical SMILES for 1-(1-adamantyl)-3-pyridin-3-ylbutan-1-one is CC(CC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1.
What is the InChIKey of 1-(1-adamantyl)-3-pyridin-3-ylbutan-1-one?
The InChIKey is YTELPHBXYJRLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO/c1-13(17-3-2-4-20-12-17)5-18(21)19-9-14-6-15(10-19)8-16(7-14)11-19/h2-4,12-16H,5-11H2,1H3.
What are the key properties of 1-(1-adamantyl)-3-pyridin-3-ylbutan-1-one?
1-(1-adamantyl)-3-pyridin-3-ylbutan-1-one has a molecular weight of 283.41 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-pyridin-3-ylbutan-1-one is sourced from PubChem (CID 23355090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).