(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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Related Compounds

(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ium-4-ylbutan-1-one
CID 6987254
(2E)-4-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-2-(hydroxymethylidene)butan-1-one
CID 118289568
1-(4-fluorophenyl)-2-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)butan-1-one
CID 118289532
(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione
CID 70568028
1-(4-fluorophenyl)-2-morpholin-4-ylethane-1,2-dione
CID 82116829
(2E)-2-[(4-fluorophenyl)methylidene]-1-phenyl-4-(4-phenylpiperazin-1-yl)butan-1-one
CID 12022043
4-fluoro-N-(2-morpholin-4-ylethyl)-N-phenylbenzamide
CID 134025432
1-(4-fluorophenyl)-5-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pentane-1,5-dione
CID 110304886
N-[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 70605385
1,6-bis(4-fluorophenyl)-2,5-bis(morpholin-4-ylmethyl)hexane-1,6-dione
CID 56694067
1-[(4-fluorobenzoyl)amino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 8657307
1-N-[2-(4-fluorophenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide
CID 109045881

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).