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

C18H23ClN2O — CID 6433196

IUPAC1-[3-[(E)-3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESCCC(=O)N1C2CCC1CN(C/C=C/c1cccc(Cl)c1)C2
InChIInChI=1S/C18H23ClN2O/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/b6-4+
InChIKeyOCUFBKUHLIPEEP-GQCTYLIASA-N
MW318.85 g/mol
LogP3.44
Rot. Bonds4

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

1-[3-[(E)-3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one (PubChem CID 6433196) has the molecular formula C18H23ClN2O and a molecular weight of 318.85 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.

Molecular Properties

Compound Name1-[3-[(E)-3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
PubChem CID6433196
Molecular FormulaC18H23ClN2O
Molecular Weight318.85 g/mol
Exact Mass318.15
IUPAC Name1-[3-[(E)-3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESCCC(=O)N1C2CCC1CN(C/C=C/c1cccc(Cl)c1)C2
InChIInChI=1S/C18H23ClN2O/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/b6-4+
InChIKeyOCUFBKUHLIPEEP-GQCTYLIASA-N
XLogP3.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 53.44
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 with MolForge

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Related Compounds

Azaprocin
CID 6433185
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CID 6433297
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CID 742520
2-(4-Chloro-phenyl)-1-(2-pyrrolidin-1-ylmethyl-piperidin-1-yl)-ethanone(HCl)
CID 14810963
2-(3-Chloro-phenyl)-N-methyl-N-(2-methyl-1-pyrrolidin-1-ylmethyl-propyl)-acetamide
CID 15130808
1-[(5S,6S)-10-[(E)-3-(3-chlorophenyl)prop-2-enyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]propan-1-one
CID 44307334
1-[(1R,6R)-7-[(E)-3-(3-chlorophenyl)prop-2-enyl]-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl]propan-1-one
CID 71720333
3,8-Diazabicyclo(3.2.1)octane, 3-benzyl-8-propionyl-
CID 45839
1-[3-(3-Phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 9942
3-Cinnamyl-8-propionyldiazabicyclo[3.2.1]octane
CID 20055308
1-[5-[(3-Chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 169423457
3,8-Diazabicyclo(3.2.1)octane, 3-(3-phenyl-2-propynyl)-8-propionyl-
CID 102188

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?
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 (CID 6433196) is 1-[3-[(E)-3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one.
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?
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 is CCC(=O)N1C2CCC1CN(C/C=C/c1cccc(Cl)c1)C2.
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?
The InChIKey is OCUFBKUHLIPEEP-GQCTYLIASA-N. The full InChI is InChI=1S/C18H23ClN2O/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/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?
1-[3-[(E)-3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one has a molecular weight of 318.85 g/mol, XLogP of 3.44, 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 is sourced from PubChem (CID 6433196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).