N-benzyl-2-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)prop-2-enamide

C17H22N2O2 — CID 177014569

IUPACN-benzyl-2-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)prop-2-enamide
SMILESC=C(CN1CC2CCC1CO2)C(=O)NCc1ccccc1
InChIInChI=1S/C17H22N2O2/c1-13(10-19-11-16-8-7-15(19)12-21-16)17(20)18-9-14-5-3-2-4-6-14/h2-6,15-16H,1,7-12H2,(H,18,20)
InChIKeyPRZUNPWKSACCEM-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.72
Rot. Bonds5

About N-benzyl-2-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)prop-2-enamide

N-benzyl-2-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)prop-2-enamide (PubChem CID 177014569) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is N-benzyl-2-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-benzyl-2-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)prop-2-enamide
PubChem CID177014569
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC NameN-benzyl-2-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)prop-2-enamide
SMILESC=C(CN1CC2CCC1CO2)C(=O)NCc1ccccc1
InChIInChI=1S/C17H22N2O2/c1-13(10-19-11-16-8-7-15(19)12-21-16)17(20)18-9-14-5-3-2-4-6-14/h2-6,15-16H,1,7-12H2,(H,18,20)
InChIKeyPRZUNPWKSACCEM-UHFFFAOYSA-N
XLogP1.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.72
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

N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide
CID 177014211
N'-benzyl-N-(oxolan-2-ylmethyl)oxamide
CID 21211581
N-benzyl-2-methylidenepentanamide
CID 130015312
N-[(4R,5S)-7-ethyl-3-methyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 177014930
N-benzyl-N'-(2-cyclopropyl-2-hydroxypropyl)oxamide
CID 90499424
N-[(4R,5S)-7-ethyl-4-[3-[[2-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide
CID 176758301
5-benzyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 16638341
(1S,2R,4R)-N-benzyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 124504672
N-benzyl-2-methylprop-2-enamide;hydrazine
CID 157480946
N-benzyl-2-cyclopropylpyrazole-3-carboxamide
CID 83406815
(2R)-1-[2-(benzylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 75482539
N-benzyl-N'-[(S)-cyclopropyl(phenyl)methyl]oxamide
CID 99792859

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)prop-2-enamide?
The IUPAC name of N-benzyl-2-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)prop-2-enamide (CID 177014569) is N-benzyl-2-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)prop-2-enamide.
What is the SMILES notation for N-benzyl-2-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)prop-2-enamide?
The canonical SMILES for N-benzyl-2-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)prop-2-enamide is C=C(CN1CC2CCC1CO2)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)prop-2-enamide?
The InChIKey is PRZUNPWKSACCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-13(10-19-11-16-8-7-15(19)12-21-16)17(20)18-9-14-5-3-2-4-6-14/h2-6,15-16H,1,7-12H2,(H,18,20).
What are the key properties of N-benzyl-2-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)prop-2-enamide?
N-benzyl-2-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)prop-2-enamide has a molecular weight of 286.37 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)prop-2-enamide is sourced from PubChem (CID 177014569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).