(Z)-2-(N-amino-3-methoxyanilino)-1-(2,4-difluorophenyl)ethenamine;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole

C21H22F2N6O4 — CID 144820477

IUPAC(Z)-2-(N-amino-3-methoxyanilino)-1-(2,4-difluorophenyl)ethenamine;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole
SMILESCC1Cn2cc([N+](=O)[O-])nc2O1.COc1cccc(N(N)/C=C(\N)c2ccc(F)cc2F)c1
InChIInChI=1S/C15H15F2N3O.C6H7N3O3/c1-21-12-4-2-3-11(8-12)20(19)9-15(18)13-6-5-10(16)7-14(13)17;1-4-2-8-3-5(9(10)11)7-6(8)12-4/h2-9H,18-19H2,1H3;3-4H,2H2,1H3/b15-9-;
InChIKeyQKHRPUOQZBCEKB-SOCRLDLMSA-N
MW460.44 g/mol
LogP3.18
Rot. Bonds5

About (Z)-2-(N-amino-3-methoxyanilino)-1-(2,4-difluorophenyl)ethenamine;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole

(Z)-2-(N-amino-3-methoxyanilino)-1-(2,4-difluorophenyl)ethenamine;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole (PubChem CID 144820477) has the molecular formula C21H22F2N6O4 and a molecular weight of 460.44 g/mol. Its IUPAC name is (Z)-2-(N-amino-3-methoxyanilino)-1-(2,4-difluorophenyl)ethenamine;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(Z)-2-(N-amino-3-methoxyanilino)-1-(2,4-difluorophenyl)ethenamine;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole
PubChem CID144820477
Molecular FormulaC21H22F2N6O4
Molecular Weight460.44 g/mol
Exact Mass460.17
IUPAC Name(Z)-2-(N-amino-3-methoxyanilino)-1-(2,4-difluorophenyl)ethenamine;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole
SMILESCC1Cn2cc([N+](=O)[O-])nc2O1.COc1cccc(N(N)/C=C(\N)c2ccc(F)cc2F)c1
InChIInChI=1S/C15H15F2N3O.C6H7N3O3/c1-21-12-4-2-3-11(8-12)20(19)9-15(18)13-6-5-10(16)7-14(13)17;1-4-2-8-3-5(9(10)11)7-6(8)12-4/h2-9H,18-19H2,1H3;3-4H,2H2,1H3/b15-9-;
InChIKeyQKHRPUOQZBCEKB-SOCRLDLMSA-N
XLogP3.18
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(N-amino-3-methoxyanilino)-1-(2,4-difluorophenyl)ethenamine;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole?
The IUPAC name of (Z)-2-(N-amino-3-methoxyanilino)-1-(2,4-difluorophenyl)ethenamine;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole (CID 144820477) is (Z)-2-(N-amino-3-methoxyanilino)-1-(2,4-difluorophenyl)ethenamine;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for (Z)-2-(N-amino-3-methoxyanilino)-1-(2,4-difluorophenyl)ethenamine;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole?
The canonical SMILES for (Z)-2-(N-amino-3-methoxyanilino)-1-(2,4-difluorophenyl)ethenamine;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole is CC1Cn2cc([N+](=O)[O-])nc2O1.COc1cccc(N(N)/C=C(\N)c2ccc(F)cc2F)c1.
What is the InChIKey of (Z)-2-(N-amino-3-methoxyanilino)-1-(2,4-difluorophenyl)ethenamine;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole?
The InChIKey is QKHRPUOQZBCEKB-SOCRLDLMSA-N. The full InChI is InChI=1S/C15H15F2N3O.C6H7N3O3/c1-21-12-4-2-3-11(8-12)20(19)9-15(18)13-6-5-10(16)7-14(13)17;1-4-2-8-3-5(9(10)11)7-6(8)12-4/h2-9H,18-19H2,1H3;3-4H,2H2,1H3/b15-9-;.
What are the key properties of (Z)-2-(N-amino-3-methoxyanilino)-1-(2,4-difluorophenyl)ethenamine;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole?
(Z)-2-(N-amino-3-methoxyanilino)-1-(2,4-difluorophenyl)ethenamine;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole has a molecular weight of 460.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(N-amino-3-methoxyanilino)-1-(2,4-difluorophenyl)ethenamine;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 144820477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).