N-hydroxy-4-[2-[(4-methoxyphenyl)methyl-methylamino]ethylamino]-1,2,5-oxadiazole-3-carboximidoyl chloride;hydrochloride

C14H19Cl2N5O3 — CID 136509854

IUPACN-hydroxy-4-[2-[(4-methoxyphenyl)methyl-methylamino]ethylamino]-1,2,5-oxadiazole-3-carboximidoyl chloride;hydrochloride
SMILESCOc1ccc(CN(C)CCNc2nonc2C(Cl)=NO)cc1.Cl
InChIInChI=1S/C14H18ClN5O3.ClH/c1-20(9-10-3-5-11(22-2)6-4-10)8-7-16-14-12(13(15)17-21)18-23-19-14;/h3-6,21H,7-9H2,1-2H3,(H,16,19);1H
InChIKeyZVBIFOMUEWLYPT-UHFFFAOYSA-N
MW376.24 g/mol
LogP2.42
Rot. Bonds8

About N-hydroxy-4-[2-[(4-methoxyphenyl)methyl-methylamino]ethylamino]-1,2,5-oxadiazole-3-carboximidoyl chloride;hydrochloride

N-hydroxy-4-[2-[(4-methoxyphenyl)methyl-methylamino]ethylamino]-1,2,5-oxadiazole-3-carboximidoyl chloride;hydrochloride (PubChem CID 136509854) has the molecular formula C14H19Cl2N5O3 and a molecular weight of 376.24 g/mol. Its IUPAC name is N-hydroxy-4-[2-[(4-methoxyphenyl)methyl-methylamino]ethylamino]-1,2,5-oxadiazole-3-carboximidoyl chloride;hydrochloride.

Molecular Properties

Compound NameN-hydroxy-4-[2-[(4-methoxyphenyl)methyl-methylamino]ethylamino]-1,2,5-oxadiazole-3-carboximidoyl chloride;hydrochloride
PubChem CID136509854
Molecular FormulaC14H19Cl2N5O3
Molecular Weight376.24 g/mol
Exact Mass375.09
IUPAC NameN-hydroxy-4-[2-[(4-methoxyphenyl)methyl-methylamino]ethylamino]-1,2,5-oxadiazole-3-carboximidoyl chloride;hydrochloride
SMILESCOc1ccc(CN(C)CCNc2nonc2C(Cl)=NO)cc1.Cl
InChIInChI=1S/C14H18ClN5O3.ClH/c1-20(9-10-3-5-11(22-2)6-4-10)8-7-16-14-12(13(15)17-21)18-23-19-14;/h3-6,21H,7-9H2,1-2H3,(H,16,19);1H
InChIKeyZVBIFOMUEWLYPT-UHFFFAOYSA-N
XLogP2.42
TPSA96.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]butanimidamide
CID 61420527
N'-[(4-methoxyphenyl)methyl]-N'-methyl-N-(tetrazolo[1,5-a]pyrazin-8-yl)ethane-1,2-diamine
CID 167838716
N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 122609914
2-(4-methoxyphenyl)-N-[4-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,5-oxadiazol-3-yl]acetamide
CID 3596684
N'-[(4-methoxyphenyl)methyl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 62553778
N-cycloheptyl-N'-[(4-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 62575486
2-[(4-methoxyphenyl)methyl-methylamino]-N-(2,4,6-trichlorophenyl)acetamide
CID 8761436
N'-[(4-methoxyphenyl)methyl]-N'-methyl-N-(5-methylhexan-2-yl)ethane-1,2-diamine
CID 62554430
3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417517
2-[2-[(4-methoxyphenyl)methyl-methylamino]ethoxy]ethanol
CID 61417751
N-cyclopropyl-N'-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 55071227
N-hydroxy-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidoyl chloride;5-hydroxy-N-(2-methoxyethyl)-1,2,5-oxadiazolidin-3-imine
CID 137462280

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[2-[(4-methoxyphenyl)methyl-methylamino]ethylamino]-1,2,5-oxadiazole-3-carboximidoyl chloride;hydrochloride?
The IUPAC name of N-hydroxy-4-[2-[(4-methoxyphenyl)methyl-methylamino]ethylamino]-1,2,5-oxadiazole-3-carboximidoyl chloride;hydrochloride (CID 136509854) is N-hydroxy-4-[2-[(4-methoxyphenyl)methyl-methylamino]ethylamino]-1,2,5-oxadiazole-3-carboximidoyl chloride;hydrochloride.
What is the SMILES notation for N-hydroxy-4-[2-[(4-methoxyphenyl)methyl-methylamino]ethylamino]-1,2,5-oxadiazole-3-carboximidoyl chloride;hydrochloride?
The canonical SMILES for N-hydroxy-4-[2-[(4-methoxyphenyl)methyl-methylamino]ethylamino]-1,2,5-oxadiazole-3-carboximidoyl chloride;hydrochloride is COc1ccc(CN(C)CCNc2nonc2C(Cl)=NO)cc1.Cl.
What is the InChIKey of N-hydroxy-4-[2-[(4-methoxyphenyl)methyl-methylamino]ethylamino]-1,2,5-oxadiazole-3-carboximidoyl chloride;hydrochloride?
The InChIKey is ZVBIFOMUEWLYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O3.ClH/c1-20(9-10-3-5-11(22-2)6-4-10)8-7-16-14-12(13(15)17-21)18-23-19-14;/h3-6,21H,7-9H2,1-2H3,(H,16,19);1H.
What are the key properties of N-hydroxy-4-[2-[(4-methoxyphenyl)methyl-methylamino]ethylamino]-1,2,5-oxadiazole-3-carboximidoyl chloride;hydrochloride?
N-hydroxy-4-[2-[(4-methoxyphenyl)methyl-methylamino]ethylamino]-1,2,5-oxadiazole-3-carboximidoyl chloride;hydrochloride has a molecular weight of 376.24 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[2-[(4-methoxyphenyl)methyl-methylamino]ethylamino]-1,2,5-oxadiazole-3-carboximidoyl chloride;hydrochloride is sourced from PubChem (CID 136509854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).