(1Z,3Z)-1-(4-fluorophenyl)-2-(2-methyl-2H-1,3-oxazol-3-yl)-5-prop-1-en-2-yliminopenta-1,3-diene-1,3-diamine

C18H21FN4O — CID 88884998

IUPAC(1Z,3Z)-1-(4-fluorophenyl)-2-(2-methyl-2H-1,3-oxazol-3-yl)-5-prop-1-en-2-yliminopenta-1,3-diene-1,3-diamine
SMILESC=C(C)/N=C/C=C(N)/C(=C(/N)c1ccc(F)cc1)N1C=COC1C
InChIInChI=1S/C18H21FN4O/c1-12(2)22-9-8-16(20)18(23-10-11-24-13(23)3)17(21)14-4-6-15(19)7-5-14/h4-11,13H,1,20-21H2,2-3H3/b16-8-,18-17-,22-9+
InChIKeyQQLILPIDNSBNQO-YRNVZTQZSA-N
MW328.39 g/mol
LogP3.05
Rot. Bonds5

About (1Z,3Z)-1-(4-fluorophenyl)-2-(2-methyl-2H-1,3-oxazol-3-yl)-5-prop-1-en-2-yliminopenta-1,3-diene-1,3-diamine

(1Z,3Z)-1-(4-fluorophenyl)-2-(2-methyl-2H-1,3-oxazol-3-yl)-5-prop-1-en-2-yliminopenta-1,3-diene-1,3-diamine (PubChem CID 88884998) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is (1Z,3Z)-1-(4-fluorophenyl)-2-(2-methyl-2H-1,3-oxazol-3-yl)-5-prop-1-en-2-yliminopenta-1,3-diene-1,3-diamine.

Molecular Properties

Compound Name(1Z,3Z)-1-(4-fluorophenyl)-2-(2-methyl-2H-1,3-oxazol-3-yl)-5-prop-1-en-2-yliminopenta-1,3-diene-1,3-diamine
PubChem CID88884998
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name(1Z,3Z)-1-(4-fluorophenyl)-2-(2-methyl-2H-1,3-oxazol-3-yl)-5-prop-1-en-2-yliminopenta-1,3-diene-1,3-diamine
SMILESC=C(C)/N=C/C=C(N)/C(=C(/N)c1ccc(F)cc1)N1C=COC1C
InChIInChI=1S/C18H21FN4O/c1-12(2)22-9-8-16(20)18(23-10-11-24-13(23)3)17(21)14-4-6-15(19)7-5-14/h4-11,13H,1,20-21H2,2-3H3/b16-8-,18-17-,22-9+
InChIKeyQQLILPIDNSBNQO-YRNVZTQZSA-N
XLogP3.05
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1Z)-1-(4-fluorophenyl)-3-methyl-2-(2-methylidene-1,3-oxazol-3-yl)hexa-1,5-dien-1-amine
CID 89011069
(Z)-1-(4-fluorophenyl)-2-(2-methyl-1,4-dihydropyrimidin-6-yl)-2-(2-methylidene-1,3-oxazol-3-yl)ethenamine
CID 89011106
3-[2-(Ethylamino)ethylimino]-1-(4-fluorophenyl)prop-1-en-1-amine
CID 163533709
N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-[1-[(Z)-prop-1-enoxy]ethenylamino]penta-1,3-dien-3-yl]ethanimidamide
CID 173466642
N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-(2-methylidene-1,3-oxazol-3-yl)penta-1,3-dien-3-yl]ethanimidamide
CID 173466650
(E)-2-[[(Z)-3-dimethylazaniumylidene-1-(4-fluorophenyl)prop-1-enyl]-methylamino]-1-ethoxyethenolate
CID 10469582
[(Z)-3-[[(E)-2-ethoxy-2-hydroxyethenyl]-methylamino]-3-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium
CID 10469583
N'-[(1Z,3Z)-1-amino-1-(4-fluorophenyl)-2-(2-methylidene-1,3-oxazol-3-yl)hexa-1,3,5-trien-3-yl]ethanimidamide
CID 142976352
(1Z,3Z)-2-(2,3-dihydropyrrol-1-yl)-1-(methylideneamino)-5-methylimino-1-[3-(trifluoromethyl)phenyl]penta-1,3-dien-3-amine
CID 142976386
N'-[(1Z,3Z)-1-amino-2-(2-methylidene-1,3-oxazol-3-yl)-1-(4-methylphenyl)hexa-1,3,5-trien-3-yl]ethanimidamide
CID 142976438

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-1-(4-fluorophenyl)-2-(2-methyl-2H-1,3-oxazol-3-yl)-5-prop-1-en-2-yliminopenta-1,3-diene-1,3-diamine?
The IUPAC name of (1Z,3Z)-1-(4-fluorophenyl)-2-(2-methyl-2H-1,3-oxazol-3-yl)-5-prop-1-en-2-yliminopenta-1,3-diene-1,3-diamine (CID 88884998) is (1Z,3Z)-1-(4-fluorophenyl)-2-(2-methyl-2H-1,3-oxazol-3-yl)-5-prop-1-en-2-yliminopenta-1,3-diene-1,3-diamine.
What is the SMILES notation for (1Z,3Z)-1-(4-fluorophenyl)-2-(2-methyl-2H-1,3-oxazol-3-yl)-5-prop-1-en-2-yliminopenta-1,3-diene-1,3-diamine?
The canonical SMILES for (1Z,3Z)-1-(4-fluorophenyl)-2-(2-methyl-2H-1,3-oxazol-3-yl)-5-prop-1-en-2-yliminopenta-1,3-diene-1,3-diamine is C=C(C)/N=C/C=C(N)/C(=C(/N)c1ccc(F)cc1)N1C=COC1C.
What is the InChIKey of (1Z,3Z)-1-(4-fluorophenyl)-2-(2-methyl-2H-1,3-oxazol-3-yl)-5-prop-1-en-2-yliminopenta-1,3-diene-1,3-diamine?
The InChIKey is QQLILPIDNSBNQO-YRNVZTQZSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-12(2)22-9-8-16(20)18(23-10-11-24-13(23)3)17(21)14-4-6-15(19)7-5-14/h4-11,13H,1,20-21H2,2-3H3/b16-8-,18-17-,22-9+.
What are the key properties of (1Z,3Z)-1-(4-fluorophenyl)-2-(2-methyl-2H-1,3-oxazol-3-yl)-5-prop-1-en-2-yliminopenta-1,3-diene-1,3-diamine?
(1Z,3Z)-1-(4-fluorophenyl)-2-(2-methyl-2H-1,3-oxazol-3-yl)-5-prop-1-en-2-yliminopenta-1,3-diene-1,3-diamine has a molecular weight of 328.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-1-(4-fluorophenyl)-2-(2-methyl-2H-1,3-oxazol-3-yl)-5-prop-1-en-2-yliminopenta-1,3-diene-1,3-diamine is sourced from PubChem (CID 88884998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).