N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-3-phenylprop-2-enamide

C17H22N2O — CID 67845595

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-3-phenylprop-2-enamide
SMILESCC(=Cc1ccccc1)C(=O)NC1CN2CCC1CC2
InChIInChI=1S/C17H22N2O/c1-13(11-14-5-3-2-4-6-14)17(20)18-16-12-19-9-7-15(16)8-10-19/h2-6,11,15-16H,7-10,12H2,1H3,(H,18,20)
InChIKeyLBVMWSPLUKLPOJ-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.30
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-3-phenylprop-2-enamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-3-phenylprop-2-enamide (PubChem CID 67845595) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-3-phenylprop-2-enamide
PubChem CID67845595
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-3-phenylprop-2-enamide
SMILESCC(=Cc1ccccc1)C(=O)NC1CN2CCC1CC2
InChIInChI=1S/C17H22N2O/c1-13(11-14-5-3-2-4-6-14)17(20)18-16-12-19-9-7-15(16)8-10-19/h2-6,11,15-16H,7-10,12H2,1H3,(H,18,20)
InChIKeyLBVMWSPLUKLPOJ-UHFFFAOYSA-N
XLogP2.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.30
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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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzamide;oxalic acid
CID 24834277
N-(4,4-difluorocyclohexyl)-2-methyl-3-phenylprop-2-enamide
CID 171137253
N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-2-methyl-3-(4-methylphenyl)prop-2-enamide
CID 164636773
N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-methyl-3-(4-methylphenyl)prop-2-enamide
CID 136561145
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-phenoxyphenyl)prop-2-enamide
CID 67845572
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-phenoxyacetamide
CID 5092006
N-hydroxy-2-methyl-3-phenylprop-2-enamide
CID 141089970
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
(E)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methyl-3-phenylprop-2-enamide
CID 110305319
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-ethoxybenzamide
CID 68666556
N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-methoxybenzamide;(E)-but-2-enedioic acid
CID 15616383

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-3-phenylprop-2-enamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-3-phenylprop-2-enamide (CID 67845595) is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-3-phenylprop-2-enamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-3-phenylprop-2-enamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-3-phenylprop-2-enamide is CC(=Cc1ccccc1)C(=O)NC1CN2CCC1CC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-3-phenylprop-2-enamide?
The InChIKey is LBVMWSPLUKLPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-13(11-14-5-3-2-4-6-14)17(20)18-16-12-19-9-7-15(16)8-10-19/h2-6,11,15-16H,7-10,12H2,1H3,(H,18,20).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-3-phenylprop-2-enamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-3-phenylprop-2-enamide has a molecular weight of 270.38 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-3-phenylprop-2-enamide is sourced from PubChem (CID 67845595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).