3-(4,5-dimethylimidazol-1-yl)-N'-hydroxy-2-methylpropanimidamide

C9H16N4O — CID 76941353

IUPAC3-(4,5-dimethylimidazol-1-yl)-N'-hydroxy-2-methylpropanimidamide
SMILESCc1ncn(CC(C)C(N)=NO)c1C
InChIInChI=1S/C9H16N4O/c1-6(9(10)12-14)4-13-5-11-7(2)8(13)3/h5-6,14H,4H2,1-3H3,(H2,10,12)
InChIKeyDNQHBUKROUGHNA-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.88
Rot. Bonds3

About 3-(4,5-dimethylimidazol-1-yl)-N'-hydroxy-2-methylpropanimidamide

3-(4,5-dimethylimidazol-1-yl)-N'-hydroxy-2-methylpropanimidamide (PubChem CID 76941353) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-(4,5-dimethylimidazol-1-yl)-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-(4,5-dimethylimidazol-1-yl)-N'-hydroxy-2-methylpropanimidamide
PubChem CID76941353
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name3-(4,5-dimethylimidazol-1-yl)-N'-hydroxy-2-methylpropanimidamide
SMILESCc1ncn(CC(C)C(N)=NO)c1C
InChIInChI=1S/C9H16N4O/c1-6(9(10)12-14)4-13-5-11-7(2)8(13)3/h5-6,14H,4H2,1-3H3,(H2,10,12)
InChIKeyDNQHBUKROUGHNA-UHFFFAOYSA-N
XLogP0.88
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4,5-dimethylimidazol-1-yl)-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-(4,5-dimethylimidazol-1-yl)-N'-hydroxy-2-methylpropanimidamide (CID 76941353) is 3-(4,5-dimethylimidazol-1-yl)-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-(4,5-dimethylimidazol-1-yl)-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-(4,5-dimethylimidazol-1-yl)-N'-hydroxy-2-methylpropanimidamide is Cc1ncn(CC(C)C(N)=NO)c1C.
What is the InChIKey of 3-(4,5-dimethylimidazol-1-yl)-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is DNQHBUKROUGHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-6(9(10)12-14)4-13-5-11-7(2)8(13)3/h5-6,14H,4H2,1-3H3,(H2,10,12).
What are the key properties of 3-(4,5-dimethylimidazol-1-yl)-N'-hydroxy-2-methylpropanimidamide?
3-(4,5-dimethylimidazol-1-yl)-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 196.25 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethylimidazol-1-yl)-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 76941353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).