1-[1-(cyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-2-methylpropan-1-one

C17H23NO2 — CID 142811000

IUPAC1-[1-(cyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)C1CCN(C(=O)C2=CC=CCC=C2)CC1
InChIInChI=1S/C17H23NO2/c1-13(2)16(19)14-9-11-18(12-10-14)17(20)15-7-5-3-4-6-8-15/h3,5-8,13-14H,4,9-12H2,1-2H3
InChIKeyOUCXAGIGHGNGBG-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.89
Rot. Bonds3

About 1-[1-(cyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-2-methylpropan-1-one

1-[1-(cyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-2-methylpropan-1-one (PubChem CID 142811000) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[1-(cyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-(cyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-2-methylpropan-1-one
PubChem CID142811000
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-[1-(cyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)C1CCN(C(=O)C2=CC=CCC=C2)CC1
InChIInChI=1S/C17H23NO2/c1-13(2)16(19)14-9-11-18(12-10-14)17(20)15-7-5-3-4-6-8-15/h3,5-8,13-14H,4,9-12H2,1-2H3
InChIKeyOUCXAGIGHGNGBG-UHFFFAOYSA-N
XLogP2.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(4-fluorocyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]ethanone
CID 172595555
2-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one
CID 122675460
2-methyl-1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]propan-1-one
CID 171725648
2-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]propan-1-one
CID 176724060
1-[1-[4-(3-acetyl-4-hydroxypyrrolidine-1-carbonyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-1-one
CID 166872349
(4-propan-2-ylpiperidin-1-yl)-pyrimidin-2-ylmethanone
CID 118902078
2-methyl-1-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]propan-1-one
CID 155710623
N-methyl-N-propan-2-yl-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidine-4-carboxamide
CID 154773993
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
1-(1-benzoylpiperidin-4-yl)-2-methylpropan-1-one;3-hydroxy-N-(4-methyl-3-oxopentyl)benzamide;4-hydroxy-N-(4-methyl-3-oxopentyl)benzamide;N-(4-methyl-3-oxopentyl)benzamide;3-(2-methylpropanoyl)benzoic acid
CID 159203518
1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione
CID 58069219
(4,5-difluorocyclohepta-1,4,6-trien-1-yl)-(4-methylpiperidin-1-yl)methanone
CID 143189846

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-(cyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-2-methylpropan-1-one (CID 142811000) is 1-[1-(cyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-(cyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-(cyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-2-methylpropan-1-one is CC(C)C(=O)C1CCN(C(=O)C2=CC=CCC=C2)CC1.
What is the InChIKey of 1-[1-(cyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-2-methylpropan-1-one?
The InChIKey is OUCXAGIGHGNGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13(2)16(19)14-9-11-18(12-10-14)17(20)15-7-5-3-4-6-8-15/h3,5-8,13-14H,4,9-12H2,1-2H3.
What are the key properties of 1-[1-(cyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-2-methylpropan-1-one?
1-[1-(cyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-2-methylpropan-1-one has a molecular weight of 273.38 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 142811000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).