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

C22H24N2O2 — CID 67845572

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-phenoxyphenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Oc2ccccc2)cc1)NC1CN2CCC1CC2
InChIInChI=1S/C22H24N2O2/c25-22(23-21-16-24-14-12-18(21)13-15-24)11-8-17-6-9-20(10-7-17)26-19-4-2-1-3-5-19/h1-11,18,21H,12-16H2,(H,23,25)
InChIKeyGMXGRLFKHFDCPW-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.70
Rot. Bonds5

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

N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-phenoxyphenyl)prop-2-enamide (PubChem CID 67845572) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-phenoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-phenoxyphenyl)prop-2-enamide
PubChem CID67845572
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-phenoxyphenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Oc2ccccc2)cc1)NC1CN2CCC1CC2
InChIInChI=1S/C22H24N2O2/c25-22(23-21-16-24-14-12-18(21)13-15-24)11-8-17-6-9-20(10-7-17)26-19-4-2-1-3-5-19/h1-11,18,21H,12-16H2,(H,23,25)
InChIKeyGMXGRLFKHFDCPW-UHFFFAOYSA-N
XLogP3.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 6073142
(E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 20613765
(E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 20613755
1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-phenoxyphenyl)thiourea
CID 9119364
N-(1-azabicyclo[2.2.1]heptan-3-yl)-4-phenoxybenzamide
CID 22573649
N-(4-phenoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 11254890
(E)-N-hydroxy-3-(4-phenoxyphenyl)prop-2-enamide
CID 155562725
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 67845545
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-phenoxyacetamide
CID 5092006
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-methoxyphenoxy)benzamide
CID 10154995
(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632
3-(4-phenoxyphenyl)prop-2-enoyl chloride
CID 142711517

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-phenoxyphenyl)prop-2-enamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-phenoxyphenyl)prop-2-enamide (CID 67845572) is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-phenoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-phenoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-phenoxyphenyl)prop-2-enamide is O=C(C=Cc1ccc(Oc2ccccc2)cc1)NC1CN2CCC1CC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-phenoxyphenyl)prop-2-enamide?
The InChIKey is GMXGRLFKHFDCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c25-22(23-21-16-24-14-12-18(21)13-15-24)11-8-17-6-9-20(10-7-17)26-19-4-2-1-3-5-19/h1-11,18,21H,12-16H2,(H,23,25).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-phenoxyphenyl)prop-2-enamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-phenoxyphenyl)prop-2-enamide has a molecular weight of 348.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-phenoxyphenyl)prop-2-enamide is sourced from PubChem (CID 67845572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).