(Z,2E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylaminomethylidene)-4-[4-[(4-methylphenyl)methyl]phenyl]but-3-enamide

C27H33N3O — CID 129083486

IUPAC(Z,2E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylaminomethylidene)-4-[4-[(4-methylphenyl)methyl]phenyl]but-3-enamide
SMILESCN/C=C(\C=C/c1ccc(Cc2ccc(C)cc2)cc1)C(=O)NC1CN2CCC1CC2
InChIInChI=1S/C27H33N3O/c1-20-3-5-22(6-4-20)17-23-9-7-21(8-10-23)11-12-25(18-28-2)27(31)29-26-19-30-15-13-24(26)14-16-30/h3-12,18,24,26,28H,13-17,19H2,1-2H3,(H,29,31)/b12-11-,25-18+
InChIKeyOVSAZVKKNBYWTR-SXZGQXJRSA-N
MW415.58 g/mol
LogP3.91
Rot. Bonds7

About (Z,2E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylaminomethylidene)-4-[4-[(4-methylphenyl)methyl]phenyl]but-3-enamide

(Z,2E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylaminomethylidene)-4-[4-[(4-methylphenyl)methyl]phenyl]but-3-enamide (PubChem CID 129083486) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is (Z,2E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylaminomethylidene)-4-[4-[(4-methylphenyl)methyl]phenyl]but-3-enamide.

Molecular Properties

Compound Name(Z,2E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylaminomethylidene)-4-[4-[(4-methylphenyl)methyl]phenyl]but-3-enamide
PubChem CID129083486
Molecular FormulaC27H33N3O
Molecular Weight415.58 g/mol
Exact Mass415.26
IUPAC Name(Z,2E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylaminomethylidene)-4-[4-[(4-methylphenyl)methyl]phenyl]but-3-enamide
SMILESCN/C=C(\C=C/c1ccc(Cc2ccc(C)cc2)cc1)C(=O)NC1CN2CCC1CC2
InChIInChI=1S/C27H33N3O/c1-20-3-5-22(6-4-20)17-23-9-7-21(8-10-23)11-12-25(18-28-2)27(31)29-26-19-30-15-13-24(26)14-16-30/h3-12,18,24,26,28H,13-17,19H2,1-2H3,(H,29,31)/b12-11-,25-18+
InChIKeyOVSAZVKKNBYWTR-SXZGQXJRSA-N
XLogP3.91
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z,2E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylaminomethylidene)-4-[4-[(4-methylphenyl)methyl]phenyl]but-3-enamide with MolForge

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

Launch Full Analysis

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
(1E)-3-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(Z)-2-(3-fluorophenyl)ethenyl]-1-N-methylbuta-1,3-diene-1,3-diamine
CID 129083414
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,5-dimethylbenzamide
CID 91948829
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-3-phenylprop-2-enamide
CID 67845595
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-phenoxyphenyl)prop-2-enamide
CID 67845572
(E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 20613755
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxamide
CID 18181958
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
3,4-dihydroxybenzaldehyde;N-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 142194002
(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)prop-2-enamide
CID 124833892

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylaminomethylidene)-4-[4-[(4-methylphenyl)methyl]phenyl]but-3-enamide?
The IUPAC name of (Z,2E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylaminomethylidene)-4-[4-[(4-methylphenyl)methyl]phenyl]but-3-enamide (CID 129083486) is (Z,2E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylaminomethylidene)-4-[4-[(4-methylphenyl)methyl]phenyl]but-3-enamide.
What is the SMILES notation for (Z,2E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylaminomethylidene)-4-[4-[(4-methylphenyl)methyl]phenyl]but-3-enamide?
The canonical SMILES for (Z,2E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylaminomethylidene)-4-[4-[(4-methylphenyl)methyl]phenyl]but-3-enamide is CN/C=C(\C=C/c1ccc(Cc2ccc(C)cc2)cc1)C(=O)NC1CN2CCC1CC2.
What is the InChIKey of (Z,2E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylaminomethylidene)-4-[4-[(4-methylphenyl)methyl]phenyl]but-3-enamide?
The InChIKey is OVSAZVKKNBYWTR-SXZGQXJRSA-N. The full InChI is InChI=1S/C27H33N3O/c1-20-3-5-22(6-4-20)17-23-9-7-21(8-10-23)11-12-25(18-28-2)27(31)29-26-19-30-15-13-24(26)14-16-30/h3-12,18,24,26,28H,13-17,19H2,1-2H3,(H,29,31)/b12-11-,25-18+.
What are the key properties of (Z,2E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylaminomethylidene)-4-[4-[(4-methylphenyl)methyl]phenyl]but-3-enamide?
(Z,2E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylaminomethylidene)-4-[4-[(4-methylphenyl)methyl]phenyl]but-3-enamide has a molecular weight of 415.58 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylaminomethylidene)-4-[4-[(4-methylphenyl)methyl]phenyl]but-3-enamide is sourced from PubChem (CID 129083486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).