4-amino-N-[(2,4-dichlorophenyl)methoxy]-N'-(2,4-dimethylphenyl)-1,2,5-oxadiazole-3-carboximidamide

C18H17Cl2N5O2 — CID 3451084

IUPAC4-amino-N-[(2,4-dichlorophenyl)methoxy]-N'-(2,4-dimethylphenyl)-1,2,5-oxadiazole-3-carboximidamide
SMILESCc1ccc(/N=C(\NOCc2ccc(Cl)cc2Cl)c2nonc2N)c(C)c1
InChIInChI=1S/C18H17Cl2N5O2/c1-10-3-6-15(11(2)7-10)22-18(16-17(21)24-27-23-16)25-26-9-12-4-5-13(19)8-14(12)20/h3-8H,9H2,1-2H3,(H2,21,24)(H,22,25)
InChIKeyOHUNCUXJHFATEQ-UHFFFAOYSA-N
MW406.27 g/mol
LogP4.38
Rot. Bonds5

About 4-amino-N-[(2,4-dichlorophenyl)methoxy]-N'-(2,4-dimethylphenyl)-1,2,5-oxadiazole-3-carboximidamide

4-amino-N-[(2,4-dichlorophenyl)methoxy]-N'-(2,4-dimethylphenyl)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 3451084) has the molecular formula C18H17Cl2N5O2 and a molecular weight of 406.27 g/mol. Its IUPAC name is 4-amino-N-[(2,4-dichlorophenyl)methoxy]-N'-(2,4-dimethylphenyl)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N-[(2,4-dichlorophenyl)methoxy]-N'-(2,4-dimethylphenyl)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID3451084
Molecular FormulaC18H17Cl2N5O2
Molecular Weight406.27 g/mol
Exact Mass405.08
IUPAC Name4-amino-N-[(2,4-dichlorophenyl)methoxy]-N'-(2,4-dimethylphenyl)-1,2,5-oxadiazole-3-carboximidamide
SMILESCc1ccc(/N=C(\NOCc2ccc(Cl)cc2Cl)c2nonc2N)c(C)c1
InChIInChI=1S/C18H17Cl2N5O2/c1-10-3-6-15(11(2)7-10)22-18(16-17(21)24-27-23-16)25-26-9-12-4-5-13(19)8-14(12)20/h3-8H,9H2,1-2H3,(H2,21,24)(H,22,25)
InChIKeyOHUNCUXJHFATEQ-UHFFFAOYSA-N
XLogP4.38
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[(4-amino-1,2,5-oxadiazol-3-yl)-[(2,4-dichlorophenyl)methoxyamino]methylidene]-benzylazanium
CID 6343063
4-amino-N'-(4-methylphenyl)-N-[(2-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
CID 3108790
[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]amino] acetate
CID 11977608
[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] acetate
CID 3345650
4-amino-N-(2-chloro-5-methylphenyl)-1,2,5-oxadiazole-3-carbothioamide
CID 118983742
4-amino-N'-phenyl-N-phenylmethoxy-1,2,5-oxadiazole-3-carboximidamide
CID 30023841
2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[(2,4-dichlorophenyl)methyl]azanium
CID 7248537
2,4-dichloro-1-[(2,4-dimethylphenyl)methyl]benzene
CID 57116365
[2-[(2,4-dichlorophenyl)methoxy]-5-methylphenyl]methanamine
CID 63322638
4-amino-N-(2-chloro-4-methylphenyl)-1,2,5-oxadiazole-3-carboxamide
CID 62687766
4-amino-N-[2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 4718519
4-amino-N-[2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17293086

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2,4-dichlorophenyl)methoxy]-N'-(2,4-dimethylphenyl)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N-[(2,4-dichlorophenyl)methoxy]-N'-(2,4-dimethylphenyl)-1,2,5-oxadiazole-3-carboximidamide (CID 3451084) is 4-amino-N-[(2,4-dichlorophenyl)methoxy]-N'-(2,4-dimethylphenyl)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N-[(2,4-dichlorophenyl)methoxy]-N'-(2,4-dimethylphenyl)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N-[(2,4-dichlorophenyl)methoxy]-N'-(2,4-dimethylphenyl)-1,2,5-oxadiazole-3-carboximidamide is Cc1ccc(/N=C(\NOCc2ccc(Cl)cc2Cl)c2nonc2N)c(C)c1.
What is the InChIKey of 4-amino-N-[(2,4-dichlorophenyl)methoxy]-N'-(2,4-dimethylphenyl)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is OHUNCUXJHFATEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O2/c1-10-3-6-15(11(2)7-10)22-18(16-17(21)24-27-23-16)25-26-9-12-4-5-13(19)8-14(12)20/h3-8H,9H2,1-2H3,(H2,21,24)(H,22,25).
What are the key properties of 4-amino-N-[(2,4-dichlorophenyl)methoxy]-N'-(2,4-dimethylphenyl)-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N-[(2,4-dichlorophenyl)methoxy]-N'-(2,4-dimethylphenyl)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 406.27 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2,4-dichlorophenyl)methoxy]-N'-(2,4-dimethylphenyl)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 3451084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).