1-[3-[(E)-3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride

C18H24Cl2N2O — CID 6433195

IUPAC1-[3-[(E)-3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride
SMILESCCC(=O)N1C2CCC1CN(C/C=C/c1cccc(Cl)c1)C2.Cl
InChIInChI=1S/C18H23ClN2O.ClH/c1-2-18(22)21-16-8-9-17(21)13-20(12-16)10-4-6-14-5-3-7-15(19)11-14;/h3-7,11,16-17H,2,8-10,12-13H2,1H3;1H/b6-4+;
InChIKeyBTSJLIAGIJFELA-CVDVRWGVSA-N
MW355.31 g/mol
LogP3.86
Rot. Bonds4

About 1-[3-[(E)-3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride

1-[3-[(E)-3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride (PubChem CID 6433195) has the molecular formula C18H24Cl2N2O and a molecular weight of 355.31 g/mol. Its IUPAC name is 1-[3-[(E)-3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-[(E)-3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride
PubChem CID6433195
Molecular FormulaC18H24Cl2N2O
Molecular Weight355.31 g/mol
Exact Mass354.13
IUPAC Name1-[3-[(E)-3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride
SMILESCCC(=O)N1C2CCC1CN(C/C=C/c1cccc(Cl)c1)C2.Cl
InChIInChI=1S/C18H23ClN2O.ClH/c1-2-18(22)21-16-8-9-17(21)13-20(12-16)10-4-6-14-5-3-7-15(19)11-14;/h3-7,11,16-17H,2,8-10,12-13H2,1H3;1H/b6-4+;
InChIKeyBTSJLIAGIJFELA-CVDVRWGVSA-N
XLogP3.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[3-[(E)-3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride?
The IUPAC name of 1-[3-[(E)-3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride (CID 6433195) is 1-[3-[(E)-3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-[(E)-3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride?
The canonical SMILES for 1-[3-[(E)-3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride is CCC(=O)N1C2CCC1CN(C/C=C/c1cccc(Cl)c1)C2.Cl.
What is the InChIKey of 1-[3-[(E)-3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride?
The InChIKey is BTSJLIAGIJFELA-CVDVRWGVSA-N. The full InChI is InChI=1S/C18H23ClN2O.ClH/c1-2-18(22)21-16-8-9-17(21)13-20(12-16)10-4-6-14-5-3-7-15(19)11-14;/h3-7,11,16-17H,2,8-10,12-13H2,1H3;1H/b6-4+;.
What are the key properties of 1-[3-[(E)-3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride?
1-[3-[(E)-3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride has a molecular weight of 355.31 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 6433195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).