N'-hydroxy-2-methoxy-4-[(1,2-oxazol-5-ylmethylamino)methyl]benzenecarboximidamide

C13H16N4O3 — CID 106418421

IUPACN'-hydroxy-2-methoxy-4-[(1,2-oxazol-5-ylmethylamino)methyl]benzenecarboximidamide
SMILESCOc1cc(CNCc2ccno2)ccc1/C(N)=N/O
InChIInChI=1S/C13H16N4O3/c1-19-12-6-9(2-3-11(12)13(14)17-18)7-15-8-10-4-5-16-20-10/h2-6,15,18H,7-8H2,1H3,(H2,14,17)
InChIKeyWJMWOIHVMHPSPZ-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.07
Rot. Bonds6

About N'-hydroxy-2-methoxy-4-[(1,2-oxazol-5-ylmethylamino)methyl]benzenecarboximidamide

N'-hydroxy-2-methoxy-4-[(1,2-oxazol-5-ylmethylamino)methyl]benzenecarboximidamide (PubChem CID 106418421) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N'-hydroxy-2-methoxy-4-[(1,2-oxazol-5-ylmethylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methoxy-4-[(1,2-oxazol-5-ylmethylamino)methyl]benzenecarboximidamide
PubChem CID106418421
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN'-hydroxy-2-methoxy-4-[(1,2-oxazol-5-ylmethylamino)methyl]benzenecarboximidamide
SMILESCOc1cc(CNCc2ccno2)ccc1/C(N)=N/O
InChIInChI=1S/C13H16N4O3/c1-19-12-6-9(2-3-11(12)13(14)17-18)7-15-8-10-4-5-16-20-10/h2-6,15,18H,7-8H2,1H3,(H2,14,17)
InChIKeyWJMWOIHVMHPSPZ-UHFFFAOYSA-N
XLogP1.07
TPSA105.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.07
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-methoxy-5-[(1,2-oxazol-5-ylmethylamino)methyl]benzenecarboximidamide
CID 106418431
1-[3-(difluoromethoxy)-4-methoxyphenyl]-N-(1,2-oxazol-5-ylmethyl)methanamine
CID 106415003
1-(3-fluoro-4-methoxyphenyl)-N-(1,2-oxazol-5-ylmethyl)methanamine
CID 106415514
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789762
N'-hydroxy-4-[(2-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide
CID 106789546
4-[(2,3-dimethylbutylamino)methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789774
2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxyphenyl]methylamino]ethyl carbamate
CID 106789955
4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789509
N'-hydroxy-2-methoxy-4-[[[(E)-pent-3-enyl]amino]methyl]benzenecarboximidamide
CID 106789997
4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789636
N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]-2-methoxybenzenecarboximidamide
CID 106101834
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine
CID 106415510

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methoxy-4-[(1,2-oxazol-5-ylmethylamino)methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-methoxy-4-[(1,2-oxazol-5-ylmethylamino)methyl]benzenecarboximidamide (CID 106418421) is N'-hydroxy-2-methoxy-4-[(1,2-oxazol-5-ylmethylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-methoxy-4-[(1,2-oxazol-5-ylmethylamino)methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-methoxy-4-[(1,2-oxazol-5-ylmethylamino)methyl]benzenecarboximidamide is COc1cc(CNCc2ccno2)ccc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-2-methoxy-4-[(1,2-oxazol-5-ylmethylamino)methyl]benzenecarboximidamide?
The InChIKey is WJMWOIHVMHPSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-19-12-6-9(2-3-11(12)13(14)17-18)7-15-8-10-4-5-16-20-10/h2-6,15,18H,7-8H2,1H3,(H2,14,17).
What are the key properties of N'-hydroxy-2-methoxy-4-[(1,2-oxazol-5-ylmethylamino)methyl]benzenecarboximidamide?
N'-hydroxy-2-methoxy-4-[(1,2-oxazol-5-ylmethylamino)methyl]benzenecarboximidamide has a molecular weight of 276.30 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methoxy-4-[(1,2-oxazol-5-ylmethylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 106418421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).