[(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite

C20H25FIN3O3 — CID 142841206

IUPAC[(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite
SMILESCN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(/C(N)=N/OI)cc1CO
InChIInChI=1S/C20H25FIN3O3/c1-25(2)11-3-10-20(27,16-5-7-17(21)8-6-16)18-9-4-14(12-15(18)13-26)19(23)24-28-22/h4-9,12,26-27H,3,10-11,13H2,1-2H3,(H2,23,24)
InChIKeyJFNFYIIYPZVFEH-UHFFFAOYSA-N
MW501.34 g/mol
LogP2.88
Rot. Bonds9

About [(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite

[(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite (PubChem CID 142841206) has the molecular formula C20H25FIN3O3 and a molecular weight of 501.34 g/mol. Its IUPAC name is [(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite.

Molecular Properties

Compound Name[(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite
PubChem CID142841206
Molecular FormulaC20H25FIN3O3
Molecular Weight501.34 g/mol
Exact Mass501.09
IUPAC Name[(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite
SMILESCN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(/C(N)=N/OI)cc1CO
InChIInChI=1S/C20H25FIN3O3/c1-25(2)11-3-10-20(27,16-5-7-17(21)8-6-16)18-9-4-14(12-15(18)13-26)19(23)24-28-22/h4-9,12,26-27H,3,10-11,13H2,1-2H3,(H2,23,24)
InChIKeyJFNFYIIYPZVFEH-UHFFFAOYSA-N
XLogP2.88
TPSA91.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.34
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxypropyl]-3-(hydroxymethyl)benzamide
CID 23599702
4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
CID 76965636
4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile
CID 174662850
4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid
CID 170329123
4-(dimethylamino)-1-(2-ethyl-4-methylphenyl)-1-(4-fluorophenyl)butan-1-ol
CID 59994702
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate
CID 142744275
4-(dimethylamino)-1-(2-ethyl-4-isocyanophenyl)-1-(4-fluorophenyl)butan-1-ol
CID 58833747
[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(5-hydroxypentyl)phenyl]methyl acetate
CID 175256723
CID 174593138
CID 174593138
3-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-2-hydroxy-6-methylbenzonitrile;hydrochloride
CID 175764956
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl cyclohexanecarboxylate
CID 67006046
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate
CID 67006069

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite?
The IUPAC name of [(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite (CID 142841206) is [(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite.
What is the SMILES notation for [(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite?
The canonical SMILES for [(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite is CN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(/C(N)=N/OI)cc1CO.
What is the InChIKey of [(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite?
The InChIKey is JFNFYIIYPZVFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FIN3O3/c1-25(2)11-3-10-20(27,16-5-7-17(21)8-6-16)18-9-4-14(12-15(18)13-26)19(23)24-28-22/h4-9,12,26-27H,3,10-11,13H2,1-2H3,(H2,23,24).
What are the key properties of [(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite?
[(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite has a molecular weight of 501.34 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite is sourced from PubChem (CID 142841206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).