3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide

C15H14N4O2 — CID 76979454

IUPAC3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide
SMILESCN(c1cccc(C(N)=NO)c1)c1nc2ccccc2o1
InChIInChI=1S/C15H14N4O2/c1-19(11-6-4-5-10(9-11)14(16)18-20)15-17-12-7-2-3-8-13(12)21-15/h2-9,20H,1H3,(H2,16,18)
InChIKeyHSJRKBVTDSBVSM-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.69
Rot. Bonds3

About 3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide

3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide (PubChem CID 76979454) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide
PubChem CID76979454
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide
SMILESCN(c1cccc(C(N)=NO)c1)c1nc2ccccc2o1
InChIInChI=1S/C15H14N4O2/c1-19(11-6-4-5-10(9-11)14(16)18-20)15-17-12-7-2-3-8-13(12)21-15/h2-9,20H,1H3,(H2,16,18)
InChIKeyHSJRKBVTDSBVSM-UHFFFAOYSA-N
XLogP2.69
TPSA87.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-[methyl(1,3-thiazol-2-yl)amino]benzenecarboximidamide
CID 76979406
2-(N-methylanilino)-1,3-benzoxazole-6-carboxylic acid
CID 116690397
2-N-methyl-2-N-(3-methylphenyl)-1,3-benzoxazole-2,6-diamine
CID 79893294
3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybutanimidamide
CID 63223801
3-[ethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76979490
3-[butan-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 62971843
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylbenzamide
CID 76932856
2-N-methyl-2-N-phenyl-1,3-benzoxazole-2,5-diamine
CID 79885344
N'-hydroxy-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide
CID 107304614
3-[(3,5-difluoro-2-pyridinyl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 115993911
N'-hydroxy-3-[methyl(3-methylbutyl)amino]benzenecarboximidamide
CID 76979492
N-iodo-N-methyl-1,3-benzoxazol-2-amine
CID 142874451

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide (CID 76979454) is 3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide is CN(c1cccc(C(N)=NO)c1)c1nc2ccccc2o1.
What is the InChIKey of 3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide?
The InChIKey is HSJRKBVTDSBVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-19(11-6-4-5-10(9-11)14(16)18-20)15-17-12-7-2-3-8-13(12)21-15/h2-9,20H,1H3,(H2,16,18).
What are the key properties of 3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide?
3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide has a molecular weight of 282.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 76979454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).