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

C19H26N2O — CID 164636773

IUPACN-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-2-methyl-3-(4-methylphenyl)prop-2-enamide
SMILESCC(=Cc1ccc(C)cc1)C(=O)NC[C@H]1CN2CCC1CC2
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)/t18-/m0/s1
InChIKeyOBGLORDPAZEUBZ-SFHVURJKSA-N
MW298.43 g/mol
LogP2.86
Rot. Bonds4

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

N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-2-methyl-3-(4-methylphenyl)prop-2-enamide (PubChem CID 164636773) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-2-methyl-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-2-methyl-3-(4-methylphenyl)prop-2-enamide
PubChem CID164636773
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC NameN-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-2-methyl-3-(4-methylphenyl)prop-2-enamide
SMILESCC(=Cc1ccc(C)cc1)C(=O)NC[C@H]1CN2CCC1CC2
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)/t18-/m0/s1
InChIKeyOBGLORDPAZEUBZ-SFHVURJKSA-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'}

Analyze N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-2-methyl-3-(4-methylphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-2-methyl-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-2-methyl-3-(4-methylphenyl)prop-2-enamide (CID 164636773) is N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-2-methyl-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-2-methyl-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-2-methyl-3-(4-methylphenyl)prop-2-enamide is CC(=Cc1ccc(C)cc1)C(=O)NC[C@H]1CN2CCC1CC2.
What is the InChIKey of N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-2-methyl-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is OBGLORDPAZEUBZ-SFHVURJKSA-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)/t18-/m0/s1.
What are the key properties of N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-2-methyl-3-(4-methylphenyl)prop-2-enamide?
N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-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-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-2-methyl-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 164636773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).