N'-(3-bromo-4-methylphenyl)-N-hydroxy-4-[(4-imino-6-oxoheptyl)amino]-1,2,5-oxadiazole-3-carboximidamide

C17H21BrN6O3 — CID 159348416

IUPACN'-(3-bromo-4-methylphenyl)-N-hydroxy-4-[(4-imino-6-oxoheptyl)amino]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]/N=C(/CCCNc1nonc1/C(=N/c1ccc(C)c(Br)c1)NO)CC(C)=O
InChIInChI=1S/C17H21BrN6O3/c1-10-5-6-13(9-14(10)18)21-17(22-26)15-16(24-27-23-15)20-7-3-4-12(19)8-11(2)25/h5-6,9,19,26H,3-4,7-8H2,1-2H3,(H,20,24)(H,21,22)/b19-12-
InChIKeyDJMUUKUCIFEFEA-UNOMPAQXSA-N
MW437.30 g/mol
LogP3.39
Rot. Bonds9

About N'-(3-bromo-4-methylphenyl)-N-hydroxy-4-[(4-imino-6-oxoheptyl)amino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-methylphenyl)-N-hydroxy-4-[(4-imino-6-oxoheptyl)amino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 159348416) has the molecular formula C17H21BrN6O3 and a molecular weight of 437.30 g/mol. Its IUPAC name is N'-(3-bromo-4-methylphenyl)-N-hydroxy-4-[(4-imino-6-oxoheptyl)amino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-methylphenyl)-N-hydroxy-4-[(4-imino-6-oxoheptyl)amino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID159348416
Molecular FormulaC17H21BrN6O3
Molecular Weight437.30 g/mol
Exact Mass436.09
IUPAC NameN'-(3-bromo-4-methylphenyl)-N-hydroxy-4-[(4-imino-6-oxoheptyl)amino]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]/N=C(/CCCNc1nonc1/C(=N/c1ccc(C)c(Br)c1)NO)CC(C)=O
InChIInChI=1S/C17H21BrN6O3/c1-10-5-6-13(9-14(10)18)21-17(22-26)15-16(24-27-23-15)20-7-3-4-12(19)8-11(2)25/h5-6,9,19,26H,3-4,7-8H2,1-2H3,(H,20,24)(H,21,22)/b19-12-
InChIKeyDJMUUKUCIFEFEA-UNOMPAQXSA-N
XLogP3.39
TPSA136.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide
CID 160631855
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-[hydroxy(dimethyl)silyl]propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142330513
N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-methoxyphenyl)acetamide
CID 160631857
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 137194234
N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137306209
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-methylsulfanylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145042282
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid
CID 137298183
N'-(3-bromo-4-fluorophenyl)-4-[3-[(cyclopropylsulfonimidoyl)amino]propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 154975733
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 155566545
4-(2-aminooxyethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137298210
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-morpholin-4-ylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 156692745
[amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145385759

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-methylphenyl)-N-hydroxy-4-[(4-imino-6-oxoheptyl)amino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-methylphenyl)-N-hydroxy-4-[(4-imino-6-oxoheptyl)amino]-1,2,5-oxadiazole-3-carboximidamide (CID 159348416) is N'-(3-bromo-4-methylphenyl)-N-hydroxy-4-[(4-imino-6-oxoheptyl)amino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-methylphenyl)-N-hydroxy-4-[(4-imino-6-oxoheptyl)amino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-methylphenyl)-N-hydroxy-4-[(4-imino-6-oxoheptyl)amino]-1,2,5-oxadiazole-3-carboximidamide is [H]/N=C(/CCCNc1nonc1/C(=N/c1ccc(C)c(Br)c1)NO)CC(C)=O.
What is the InChIKey of N'-(3-bromo-4-methylphenyl)-N-hydroxy-4-[(4-imino-6-oxoheptyl)amino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is DJMUUKUCIFEFEA-UNOMPAQXSA-N. The full InChI is InChI=1S/C17H21BrN6O3/c1-10-5-6-13(9-14(10)18)21-17(22-26)15-16(24-27-23-15)20-7-3-4-12(19)8-11(2)25/h5-6,9,19,26H,3-4,7-8H2,1-2H3,(H,20,24)(H,21,22)/b19-12-.
What are the key properties of N'-(3-bromo-4-methylphenyl)-N-hydroxy-4-[(4-imino-6-oxoheptyl)amino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-methylphenyl)-N-hydroxy-4-[(4-imino-6-oxoheptyl)amino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 437.30 g/mol, XLogP of 3.39, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-methylphenyl)-N-hydroxy-4-[(4-imino-6-oxoheptyl)amino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 159348416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).