N-(1-azabicyclo[2.2.2]octan-3-yl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide

C18H21N3O2 — CID 67845599

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(C=C(C#N)C(=O)NC2CN3CCC2CC3)c1
InChIInChI=1S/C18H21N3O2/c1-23-16-4-2-3-13(10-16)9-15(11-19)18(22)20-17-12-21-7-5-14(17)6-8-21/h2-4,9-10,14,17H,5-8,12H2,1H3,(H,20,22)
InChIKeyZQSDWRXTOLSPTC-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.81
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-3-yl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide (PubChem CID 67845599) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
PubChem CID67845599
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(C=C(C#N)C(=O)NC2CN3CCC2CC3)c1
InChIInChI=1S/C18H21N3O2/c1-23-16-4-2-3-13(10-16)9-15(11-19)18(22)20-17-12-21-7-5-14(17)6-8-21/h2-4,9-10,14,17H,5-8,12H2,1H3,(H,20,22)
InChIKeyZQSDWRXTOLSPTC-UHFFFAOYSA-N
XLogP1.81
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-cyclopropyl-3-(3-methoxyphenyl)prop-2-enamide
CID 35746506
(Z)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 2057524
(E)-3-(3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 35550966
(E)-2-cyano-N-(3-iodophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 35559873
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-methoxyphenoxy)benzamide
CID 10154995
2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 4617152
(E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7911985
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-3-phenylprop-2-enamide
CID 67845595
(2R)-2-[3-[(Z)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 95592041
2-cyano-3-(3-hydroxyphenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 3453433
(E)-2-cyano-N-(2-fluorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 7480752

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide (CID 67845599) is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide is COc1cccc(C=C(C#N)C(=O)NC2CN3CCC2CC3)c1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is ZQSDWRXTOLSPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-23-16-4-2-3-13(10-16)9-15(11-19)18(22)20-17-12-21-7-5-14(17)6-8-21/h2-4,9-10,14,17H,5-8,12H2,1H3,(H,20,22).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 311.38 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 67845599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).