4-amino-N'-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

C18H15Cl3N6O3 — CID 3379903

IUPAC4-amino-N'-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCOc1ccc(C=NN=C(N)c2nonc2N)cc1COc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl3N6O3/c1-28-14-3-2-9(7-24-25-17(22)15-18(23)27-30-26-15)4-10(14)8-29-16-12(20)5-11(19)6-13(16)21/h2-7H,8H2,1H3,(H2,22,25)(H2,23,27)
InChIKeyAHPUNHOCEPCJQE-UHFFFAOYSA-N
MW469.72 g/mol
LogP3.94
Rot. Bonds7

About 4-amino-N'-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 3379903) has the molecular formula C18H15Cl3N6O3 and a molecular weight of 469.72 g/mol. Its IUPAC name is 4-amino-N'-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID3379903
Molecular FormulaC18H15Cl3N6O3
Molecular Weight469.72 g/mol
Exact Mass468.03
IUPAC Name4-amino-N'-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCOc1ccc(C=NN=C(N)c2nonc2N)cc1COc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl3N6O3/c1-28-14-3-2-9(7-24-25-17(22)15-18(23)27-30-26-15)4-10(14)8-29-16-12(20)5-11(19)6-13(16)21/h2-7H,8H2,1H3,(H2,22,25)(H2,23,27)
InChIKeyAHPUNHOCEPCJQE-UHFFFAOYSA-N
XLogP3.94
TPSA134.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.72
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]guanidine
CID 168590615
4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 136859038
[4-[(Z)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 6851471
4-amino-N'-[(4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 2841390
4-amino-N'-[(3,4-dihydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135601214
4-amino-N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 11836695
2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626322
4-amino-N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 44662339
2-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine
CID 17387507
2-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine
CID 4654556
4-amino-N'-[(2,4-diethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 3124553
4-amino-N'-[(2,4-diethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 91945201

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (CID 3379903) is 4-amino-N'-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is COc1ccc(C=NN=C(N)c2nonc2N)cc1COc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 4-amino-N'-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is AHPUNHOCEPCJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N6O3/c1-28-14-3-2-9(7-24-25-17(22)15-18(23)27-30-26-15)4-10(14)8-29-16-12(20)5-11(19)6-13(16)21/h2-7H,8H2,1H3,(H2,22,25)(H2,23,27).
What are the key properties of 4-amino-N'-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 469.72 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 3379903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).