1-[3-(3-phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one

C19H26N2O — CID 54472688

IUPAC1-[3-(3-phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one
SMILESCCCC(=O)N1C2CCC1CN(CC=Cc1ccccc1)C2
InChIInChI=1S/C19H26N2O/c1-2-7-19(22)21-17-11-12-18(21)15-20(14-17)13-6-10-16-8-4-3-5-9-16/h3-6,8-10,17-18H,2,7,11-15H2,1H3
InChIKeyXJKNAUHNEHSTJR-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.18
Rot. Bonds5

About 1-[3-(3-phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one

1-[3-(3-phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one (PubChem CID 54472688) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-[3-(3-phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-(3-phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one
PubChem CID54472688
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name1-[3-(3-phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one
SMILESCCCC(=O)N1C2CCC1CN(CC=Cc1ccccc1)C2
InChIInChI=1S/C19H26N2O/c1-2-7-19(22)21-17-11-12-18(21)15-20(14-17)13-6-10-16-8-4-3-5-9-16/h3-6,8-10,17-18H,2,7,11-15H2,1H3
InChIKeyXJKNAUHNEHSTJR-UHFFFAOYSA-N
XLogP3.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[3-(3-phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one with MolForge

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Related Compounds

1-[3-[(E)-3-naphthalen-1-ylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 6438286
1-[3-[3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 10193
1-[3-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride
CID 6438280
1-[3-[(E)-3-(3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 6437888
1-(3-phenylprop-2-enyl)pyrrolidine-3-carboxylic acid
CID 76985412
1-[(1S,5S)-3-[(E)-2-methyl-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 98178070
3-[1-(3-phenylprop-2-enyl)piperidin-4-yl]propanoic acid
CID 76937513
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]undecan-1-one
CID 6140077
[1-(3-phenylprop-2-enyl)piperidin-4-yl]methanamine
CID 76923183
(3R)-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-ol
CID 129368573
1-[3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 100955363
1-[(1S,3S)-3-methylcyclopentyl]-4-(3-phenylprop-2-enyl)piperazine
CID 7074526

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one?
The IUPAC name of 1-[3-(3-phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one (CID 54472688) is 1-[3-(3-phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one.
What is the SMILES notation for 1-[3-(3-phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one?
The canonical SMILES for 1-[3-(3-phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one is CCCC(=O)N1C2CCC1CN(CC=Cc1ccccc1)C2.
What is the InChIKey of 1-[3-(3-phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one?
The InChIKey is XJKNAUHNEHSTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O/c1-2-7-19(22)21-17-11-12-18(21)15-20(14-17)13-6-10-16-8-4-3-5-9-16/h3-6,8-10,17-18H,2,7,11-15H2,1H3.
What are the key properties of 1-[3-(3-phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one?
1-[3-(3-phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one has a molecular weight of 298.43 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one is sourced from PubChem (CID 54472688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).