(E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-chlorophenyl)prop-2-enamide

C16H19ClN2O — CID 6073142

IUPAC(E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC1CN2CCC1CC2
InChIInChI=1S/C16H19ClN2O/c17-14-4-1-12(2-5-14)3-6-16(20)18-15-11-19-9-7-13(15)8-10-19/h1-6,13,15H,7-11H2,(H,18,20)/b6-3+
InChIKeyWUSJALGTATXXGB-ZZXKWVIFSA-N
MW290.79 g/mol
LogP2.56
Rot. Bonds3

About (E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-chlorophenyl)prop-2-enamide

(E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 6073142) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is (E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-chlorophenyl)prop-2-enamide
PubChem CID6073142
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name(E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC1CN2CCC1CC2
InChIInChI=1S/C16H19ClN2O/c17-14-4-1-12(2-5-14)3-6-16(20)18-15-11-19-9-7-13(15)8-10-19/h1-6,13,15H,7-11H2,(H,18,20)/b6-3+
InChIKeyWUSJALGTATXXGB-ZZXKWVIFSA-N
XLogP2.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-chlorophenyl)prop-2-enamide (CID 6073142) is (E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-chlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NC1CN2CCC1CC2.
What is the InChIKey of (E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is WUSJALGTATXXGB-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H19ClN2O/c17-14-4-1-12(2-5-14)3-6-16(20)18-15-11-19-9-7-13(15)8-10-19/h1-6,13,15H,7-11H2,(H,18,20)/b6-3+.
What are the key properties of (E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-chlorophenyl)prop-2-enamide?
(E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 290.79 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 6073142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).