(E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide

C18H25N3O — CID 20613765

IUPAC(E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
SMILESCN(C)c1ccc(/C=C/C(=O)N[C@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C18H25N3O/c1-20(2)16-6-3-14(4-7-16)5-8-18(22)19-17-13-21-11-9-15(17)10-12-21/h3-8,15,17H,9-13H2,1-2H3,(H,19,22)/b8-5+/t17-/m0/s1
InChIKeyORKVRCOWWZCYKW-JZLODUJNSA-N
MW299.42 g/mol
LogP1.98
Rot. Bonds4

About (E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide

(E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide (PubChem CID 20613765) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is (E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
PubChem CID20613765
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name(E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
SMILESCN(C)c1ccc(/C=C/C(=O)N[C@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C18H25N3O/c1-20(2)16-6-3-14(4-7-16)5-8-18(22)19-17-13-21-11-9-15(17)10-12-21/h3-8,15,17H,9-13H2,1-2H3,(H,19,22)/b8-5+/t17-/m0/s1
InChIKeyORKVRCOWWZCYKW-JZLODUJNSA-N
XLogP1.98
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-(dimethylamino)phenyl]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

Related Compounds

(E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 6073142
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
(Z)-N-cycloheptyl-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 19167042
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 67845545
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43617024
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
3-[4-(dimethylamino)phenyl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79028578
(E)-3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415977
1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43355566
(Z)-3-[4-(dimethylamino)phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 97305646
(Z,2E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylaminomethylidene)-4-[4-[(4-methylphenyl)methyl]phenyl]but-3-enamide
CID 129083486

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide (CID 20613765) is (E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide is CN(C)c1ccc(/C=C/C(=O)N[C@H]2CN3CCC2CC3)cc1.
What is the InChIKey of (E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide?
The InChIKey is ORKVRCOWWZCYKW-JZLODUJNSA-N. The full InChI is InChI=1S/C18H25N3O/c1-20(2)16-6-3-14(4-7-16)5-8-18(22)19-17-13-21-11-9-15(17)10-12-21/h3-8,15,17H,9-13H2,1-2H3,(H,19,22)/b8-5+/t17-/m0/s1.
What are the key properties of (E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide?
(E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide has a molecular weight of 299.42 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 20613765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).