4-amino-N'-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

C12H13BrN6O3 — CID 40542746

IUPAC4-amino-N'-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCOc1cc(/C=N\N=C(/N)c2nonc2N)c(OC)cc1Br
InChIInChI=1S/C12H13BrN6O3/c1-20-8-4-7(13)9(21-2)3-6(8)5-16-17-11(14)10-12(15)19-22-18-10/h3-5H,1-2H3,(H2,14,17)(H2,15,19)/b16-5-
InChIKeyZDTZUNONECLLCD-BNCCVWRVSA-N
MW369.18 g/mol
LogP1.17
Rot. Bonds5

About 4-amino-N'-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 40542746) has the molecular formula C12H13BrN6O3 and a molecular weight of 369.18 g/mol. Its IUPAC name is 4-amino-N'-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID40542746
Molecular FormulaC12H13BrN6O3
Molecular Weight369.18 g/mol
Exact Mass368.02
IUPAC Name4-amino-N'-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCOc1cc(/C=N\N=C(/N)c2nonc2N)c(OC)cc1Br
InChIInChI=1S/C12H13BrN6O3/c1-20-8-4-7(13)9(21-2)3-6(8)5-16-17-11(14)10-12(15)19-22-18-10/h3-5H,1-2H3,(H2,14,17)(H2,15,19)/b16-5-
InChIKeyZDTZUNONECLLCD-BNCCVWRVSA-N
XLogP1.17
TPSA134.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.18
LogP ≤ 51.17
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'}

Analyze 4-amino-N'-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 44662339
4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 1004986
4-amino-N'-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135698983
[4-[(Z)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 6851471
2-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-1-hydroxyguanidine
CID 139982922
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
4-amino-N'-[(E)-(5-bromofuran-2-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 131666085
4-amino-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135688105
4-amino-N'-[(E)-[2-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 131666234
4-amino-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 135606159
4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 136859038

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (CID 40542746) is 4-amino-N'-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is COc1cc(/C=N\N=C(/N)c2nonc2N)c(OC)cc1Br.
What is the InChIKey of 4-amino-N'-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is ZDTZUNONECLLCD-BNCCVWRVSA-N. The full InChI is InChI=1S/C12H13BrN6O3/c1-20-8-4-7(13)9(21-2)3-6(8)5-16-17-11(14)10-12(15)19-22-18-10/h3-5H,1-2H3,(H2,14,17)(H2,15,19)/b16-5-.
What are the key properties of 4-amino-N'-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 369.18 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 40542746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).