3-chloro-N'-hydroxy-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzenecarboximidamide

C12H14ClN5O2 — CID 106400084

IUPAC3-chloro-N'-hydroxy-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzenecarboximidamide
SMILESCc1nc(CNCc2ccc(/C(N)=N/O)cc2Cl)no1
InChIInChI=1S/C12H14ClN5O2/c1-7-16-11(18-20-7)6-15-5-9-3-2-8(4-10(9)13)12(14)17-19/h2-4,15,19H,5-6H2,1H3,(H2,14,17)
InChIKeyMZYIHNIUJMCRER-UHFFFAOYSA-N
MW295.73 g/mol
LogP1.42
Rot. Bonds5

About 3-chloro-N'-hydroxy-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzenecarboximidamide (PubChem CID 106400084) has the molecular formula C12H14ClN5O2 and a molecular weight of 295.73 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzenecarboximidamide
PubChem CID106400084
Molecular FormulaC12H14ClN5O2
Molecular Weight295.73 g/mol
Exact Mass295.08
IUPAC Name3-chloro-N'-hydroxy-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzenecarboximidamide
SMILESCc1nc(CNCc2ccc(/C(N)=N/O)cc2Cl)no1
InChIInChI=1S/C12H14ClN5O2/c1-7-16-11(18-20-7)6-15-5-9-3-2-8(4-10(9)13)12(14)17-19/h2-4,15,19H,5-6H2,1H3,(H2,14,17)
InChIKeyMZYIHNIUJMCRER-UHFFFAOYSA-N
XLogP1.42
TPSA109.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 51.42
H-Bond Donors ≤ 53
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzenecarboximidamide
CID 106400077
3-chloro-N'-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzenecarboximidamide
CID 102667163
3-chloro-N'-hydroxy-4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzenecarboximidamide
CID 102667128
3-chloro-N'-hydroxy-4-[(2-hydroxyethylamino)methyl]benzenecarboximidamide
CID 102667080
3-chloro-N'-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide
CID 102667052
3-chloro-N'-hydroxy-4-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 102667140
3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide
CID 102667180
3-chloro-N'-hydroxy-4-[(5-methylpyrazol-1-yl)methyl]benzenecarboximidamide
CID 102667560
3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 114267018
3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide
CID 102666967
3-chloro-N'-hydroxy-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 102667278
3-chloro-4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 106148684

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzenecarboximidamide (CID 106400084) is 3-chloro-N'-hydroxy-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzenecarboximidamide is Cc1nc(CNCc2ccc(/C(N)=N/O)cc2Cl)no1.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzenecarboximidamide?
The InChIKey is MZYIHNIUJMCRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2/c1-7-16-11(18-20-7)6-15-5-9-3-2-8(4-10(9)13)12(14)17-19/h2-4,15,19H,5-6H2,1H3,(H2,14,17).
What are the key properties of 3-chloro-N'-hydroxy-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzenecarboximidamide has a molecular weight of 295.73 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 106400084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).