1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-piperidin-3-ylbutan-2-one

C18H25NO — CID 116611187

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-piperidin-3-ylbutan-2-one
SMILESCC(C)(C(=O)CC1Cc2ccccc21)C1CCCNC1
InChIInChI=1S/C18H25NO/c1-18(2,15-7-5-9-19-12-15)17(20)11-14-10-13-6-3-4-8-16(13)14/h3-4,6,8,14-15,19H,5,7,9-12H2,1-2H3
InChIKeyYDAXOJLVVUVZIA-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.31
Rot. Bonds4

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-piperidin-3-ylbutan-2-one

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-piperidin-3-ylbutan-2-one (PubChem CID 116611187) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-piperidin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-piperidin-3-ylbutan-2-one
PubChem CID116611187
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-piperidin-3-ylbutan-2-one
SMILESCC(C)(C(=O)CC1Cc2ccccc21)C1CCCNC1
InChIInChI=1S/C18H25NO/c1-18(2,15-7-5-9-19-12-15)17(20)11-14-10-13-6-3-4-8-16(13)14/h3-4,6,8,14-15,19H,5,7,9-12H2,1-2H3
InChIKeyYDAXOJLVVUVZIA-UHFFFAOYSA-N
XLogP3.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-piperidin-3-ylbutan-2-one with MolForge

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Related Compounds

1-cyclopentyl-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611207
N-(2,3-dihydro-1H-inden-2-yl)-2-methyl-2-piperidin-3-ylpropanamide
CID 107842717
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one
CID 103446722
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-piperidin-4-ylethanone
CID 116547626
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methoxy-3-methylbutan-2-one
CID 79197153
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-methylpentan-2-one
CID 79052298
N,2-dimethyl-N-phenyl-2-piperidin-3-ylpropanamide
CID 83031422
N-ethyl-2-methyl-N-phenyl-2-piperidin-3-ylpropanamide
CID 83198421
1-(3,4-dihydro-2H-quinolin-1-yl)-2-methyl-2-piperidin-3-ylpropan-1-one
CID 83199167
1-(2-bromo-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611257
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(dimethylamino)-3-ethylpentan-2-one
CID 79065647
2,5-dimethyl-2-piperidin-3-ylhex-5-en-3-one
CID 116611253

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-piperidin-3-ylbutan-2-one?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-piperidin-3-ylbutan-2-one (CID 116611187) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-piperidin-3-ylbutan-2-one.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-piperidin-3-ylbutan-2-one?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-piperidin-3-ylbutan-2-one is CC(C)(C(=O)CC1Cc2ccccc21)C1CCCNC1.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-piperidin-3-ylbutan-2-one?
The InChIKey is YDAXOJLVVUVZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-18(2,15-7-5-9-19-12-15)17(20)11-14-10-13-6-3-4-8-16(13)14/h3-4,6,8,14-15,19H,5,7,9-12H2,1-2H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-piperidin-3-ylbutan-2-one?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-piperidin-3-ylbutan-2-one has a molecular weight of 271.40 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-piperidin-3-ylbutan-2-one is sourced from PubChem (CID 116611187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).