N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-methyl-3-(4-methylphenyl)prop-2-enamide

C19H26N2O — CID 136561145

IUPACN-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-methyl-3-(4-methylphenyl)prop-2-enamide
SMILESCC(=Cc1ccc(C)cc1)C(=O)NCC1CN2CCC1CC2
InChIInChI=1S/C19H26N2O/c1-14-3-5-16(6-4-14)11-15(2)19(22)20-12-18-13-21-9-7-17(18)8-10-21/h3-6,11,17-18H,7-10,12-13H2,1-2H3,(H,20,22)
InChIKeyOBGLORDPAZEUBZ-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.86
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-methyl-3-(4-methylphenyl)prop-2-enamide

N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-methyl-3-(4-methylphenyl)prop-2-enamide (PubChem CID 136561145) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-methyl-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-methyl-3-(4-methylphenyl)prop-2-enamide
PubChem CID136561145
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-methyl-3-(4-methylphenyl)prop-2-enamide
SMILESCC(=Cc1ccc(C)cc1)C(=O)NCC1CN2CCC1CC2
InChIInChI=1S/C19H26N2O/c1-14-3-5-16(6-4-14)11-15(2)19(22)20-12-18-13-21-9-7-17(18)8-10-21/h3-6,11,17-18H,7-10,12-13H2,1-2H3,(H,20,22)
InChIKeyOBGLORDPAZEUBZ-UHFFFAOYSA-N
XLogP2.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.86
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-[[(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-yl)-2-methyl-3-phenylprop-2-enamide
CID 67845595
(Z)-3-(4-fluorophenyl)-2-methyl-N-(piperidin-4-ylmethyl)prop-2-enamide
CID 86779897
methyl 2-methyl-3-(4-methylphenyl)prop-2-enoate
CID 71350081
(Z)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
CID 110005888
(E)-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-methyl-3-(4-methylphenyl)prop-2-enamide
CID 110008146
(Z,2E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylaminomethylidene)-4-[4-[(4-methylphenyl)methyl]phenyl]but-3-enamide
CID 129083486
(Z)-1-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
CID 110008975
N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-nitrothiophene-2-carboxamide
CID 163984808
1-azabicyclo[2.2.2]octan-3-yl-(4-methylphenyl)methanone chloride
CID 53312619
4-(1-azabicyclo[2.2.2]octan-3-yl)butan-2-one
CID 83985982
ethyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate
CID 151513288

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-methyl-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-methyl-3-(4-methylphenyl)prop-2-enamide (CID 136561145) is N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-methyl-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-methyl-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-methyl-3-(4-methylphenyl)prop-2-enamide is CC(=Cc1ccc(C)cc1)C(=O)NCC1CN2CCC1CC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-methyl-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is OBGLORDPAZEUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O/c1-14-3-5-16(6-4-14)11-15(2)19(22)20-12-18-13-21-9-7-17(18)8-10-21/h3-6,11,17-18H,7-10,12-13H2,1-2H3,(H,20,22).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-methyl-3-(4-methylphenyl)prop-2-enamide?
N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2-methyl-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 298.43 g/mol, XLogP of 2.86, 4 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-ylmethyl)-2-methyl-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 136561145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).