(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'}

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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).