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

C12H16N4O2 — CID 63223801

IUPAC3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybutanimidamide
SMILESCC(C/C(N)=N/O)N(C)c1nc2ccccc2o1
InChIInChI=1S/C12H16N4O2/c1-8(7-11(13)15-17)16(2)12-14-9-5-3-4-6-10(9)18-12/h3-6,8,17H,7H2,1-2H3,(H2,13,15)
InChIKeyBKMQPGWKIXWICN-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.79
Rot. Bonds4

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

3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybutanimidamide (PubChem CID 63223801) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybutanimidamide
PubChem CID63223801
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybutanimidamide
SMILESCC(C/C(N)=N/O)N(C)c1nc2ccccc2o1
InChIInChI=1S/C12H16N4O2/c1-8(7-11(13)15-17)16(2)12-14-9-5-3-4-6-10(9)18-12/h3-6,8,17H,7H2,1-2H3,(H2,13,15)
InChIKeyBKMQPGWKIXWICN-UHFFFAOYSA-N
XLogP1.79
TPSA87.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.79
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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Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybutanimidamide?
The IUPAC name of 3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybutanimidamide (CID 63223801) is 3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybutanimidamide?
The canonical SMILES for 3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybutanimidamide is CC(C/C(N)=N/O)N(C)c1nc2ccccc2o1.
What is the InChIKey of 3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybutanimidamide?
The InChIKey is BKMQPGWKIXWICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8(7-11(13)15-17)16(2)12-14-9-5-3-4-6-10(9)18-12/h3-6,8,17H,7H2,1-2H3,(H2,13,15).
What are the key properties of 3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybutanimidamide?
3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybutanimidamide has a molecular weight of 248.29 g/mol, XLogP of 1.79, 4 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'-hydroxybutanimidamide is sourced from PubChem (CID 63223801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).