(E)-4-(dimethylamino)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]but-2-enamide

C18H20FN3O2 — CID 146100901

IUPAC(E)-4-(dimethylamino)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCc1cccnc1Oc1cccc(F)c1
InChIInChI=1S/C18H20FN3O2/c1-22(2)11-5-9-17(23)21-13-14-6-4-10-20-18(14)24-16-8-3-7-15(19)12-16/h3-10,12H,11,13H2,1-2H3,(H,21,23)/b9-5+
InChIKeySHWWEJBZYXHZJW-WEVVVXLNSA-N
MW329.38 g/mol
LogP2.75
Rot. Bonds7

About (E)-4-(dimethylamino)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]but-2-enamide

(E)-4-(dimethylamino)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]but-2-enamide (PubChem CID 146100901) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]but-2-enamide
PubChem CID146100901
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name(E)-4-(dimethylamino)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCc1cccnc1Oc1cccc(F)c1
InChIInChI=1S/C18H20FN3O2/c1-22(2)11-5-9-17(23)21-13-14-6-4-10-20-18(14)24-16-8-3-7-15(19)12-16/h3-10,12H,11,13H2,1-2H3,(H,21,23)/b9-5+
InChIKeySHWWEJBZYXHZJW-WEVVVXLNSA-N
XLogP2.75
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119847855
N-[2-[[2-(3-fluorophenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 55837977
4-amino-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methoxybutanamide
CID 120595328
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-(2-methoxyethylamino)acetamide
CID 119847870
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]methanesulfonamide
CID 39660247
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylsulfonylbenzamide
CID 60553727
3-[2-[[N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668368
4-chloro-3-(dimethylsulfamoyl)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]benzamide
CID 55706412
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979870
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylquinoline-3-carboxamide
CID 86986167
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-1H-indole-3-carboxamide
CID 60553697
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]morpholine-3-carboxamide
CID 119847828

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]but-2-enamide (CID 146100901) is (E)-4-(dimethylamino)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]but-2-enamide is CN(C)C/C=C/C(=O)NCc1cccnc1Oc1cccc(F)c1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]but-2-enamide?
The InChIKey is SHWWEJBZYXHZJW-WEVVVXLNSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-22(2)11-5-9-17(23)21-13-14-6-4-10-20-18(14)24-16-8-3-7-15(19)12-16/h3-10,12H,11,13H2,1-2H3,(H,21,23)/b9-5+.
What are the key properties of (E)-4-(dimethylamino)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]but-2-enamide has a molecular weight of 329.38 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]but-2-enamide is sourced from PubChem (CID 146100901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).