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

C18H24N2O — CID 6433297

IUPAC1-[8-[(E)-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one
SMILESCCC(=O)N1CC2CCC(C1)N2C/C=C/c1ccccc1
InChIInChI=1S/C18H24N2O/c1-2-18(21)19-13-16-10-11-17(14-19)20(16)12-6-9-15-7-4-3-5-8-15/h3-9,16-17H,2,10-14H2,1H3/b9-6+
InChIKeyPBAOPWLRQKRVIH-RMKNXTFCSA-N
MW284.40 g/mol
LogP2.79
Rot. Bonds4

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

1-[8-[(E)-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one (PubChem CID 6433297) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-[8-[(E)-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[8-[(E)-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one
PubChem CID6433297
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name1-[8-[(E)-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one
SMILESCCC(=O)N1CC2CCC(C1)N2C/C=C/c1ccccc1
InChIInChI=1S/C18H24N2O/c1-2-18(21)19-13-16-10-11-17(14-19)20(16)12-6-9-15-7-4-3-5-8-15/h3-9,16-17H,2,10-14H2,1H3/b9-6+
InChIKeyPBAOPWLRQKRVIH-RMKNXTFCSA-N
XLogP2.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[(E)-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one?
The IUPAC name of 1-[8-[(E)-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one (CID 6433297) is 1-[8-[(E)-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one.
What is the SMILES notation for 1-[8-[(E)-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one?
The canonical SMILES for 1-[8-[(E)-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one is CCC(=O)N1CC2CCC(C1)N2C/C=C/c1ccccc1.
What is the InChIKey of 1-[8-[(E)-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one?
The InChIKey is PBAOPWLRQKRVIH-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H24N2O/c1-2-18(21)19-13-16-10-11-17(14-19)20(16)12-6-9-15-7-4-3-5-8-15/h3-9,16-17H,2,10-14H2,1H3/b9-6+.
What are the key properties of 1-[8-[(E)-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one?
1-[8-[(E)-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one has a molecular weight of 284.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(E)-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one is sourced from PubChem (CID 6433297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).