(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-one

C17H23FN2O2 — CID 1487673

IUPAC(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-one
SMILESCN(C)/C=C(\CCN1CCOCC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H23FN2O2/c1-19(2)13-15(7-8-20-9-11-22-12-10-20)17(21)14-3-5-16(18)6-4-14/h3-6,13H,7-12H2,1-2H3/b15-13+
InChIKeyAMAJYILTJLYZEQ-FYWRMAATSA-N
MW306.38 g/mol
LogP2.18
Rot. Bonds6

About (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-one

(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-one (PubChem CID 1487673) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-one
PubChem CID1487673
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-one
SMILESCN(C)/C=C(\CCN1CCOCC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H23FN2O2/c1-19(2)13-15(7-8-20-9-11-22-12-10-20)17(21)14-3-5-16(18)6-4-14/h3-6,13H,7-12H2,1-2H3/b15-13+
InChIKeyAMAJYILTJLYZEQ-FYWRMAATSA-N
XLogP2.18
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-one?
The IUPAC name of (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-one (CID 1487673) is (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-one.
What is the SMILES notation for (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-one?
The canonical SMILES for (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-one is CN(C)/C=C(\CCN1CCOCC1)C(=O)c1ccc(F)cc1.
What is the InChIKey of (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-one?
The InChIKey is AMAJYILTJLYZEQ-FYWRMAATSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-19(2)13-15(7-8-20-9-11-22-12-10-20)17(21)14-3-5-16(18)6-4-14/h3-6,13H,7-12H2,1-2H3/b15-13+.
What are the key properties of (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-one?
(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-one has a molecular weight of 306.38 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 1487673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).