3-(5,6-dimethylbenzimidazol-1-yl)-N'-hydroxybutanimidamide

C13H18N4O — CID 54945692

IUPAC3-(5,6-dimethylbenzimidazol-1-yl)-N'-hydroxybutanimidamide
SMILESCc1cc2ncn(C(C)C/C(N)=N/O)c2cc1C
InChIInChI=1S/C13H18N4O/c1-8-4-11-12(5-9(8)2)17(7-15-11)10(3)6-13(14)16-18/h4-5,7,10,18H,6H2,1-3H3,(H2,14,16)
InChIKeyACANECNJJMASRK-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.35
Rot. Bonds3

About 3-(5,6-dimethylbenzimidazol-1-yl)-N'-hydroxybutanimidamide

3-(5,6-dimethylbenzimidazol-1-yl)-N'-hydroxybutanimidamide (PubChem CID 54945692) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(5,6-dimethylbenzimidazol-1-yl)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-(5,6-dimethylbenzimidazol-1-yl)-N'-hydroxybutanimidamide
PubChem CID54945692
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name3-(5,6-dimethylbenzimidazol-1-yl)-N'-hydroxybutanimidamide
SMILESCc1cc2ncn(C(C)C/C(N)=N/O)c2cc1C
InChIInChI=1S/C13H18N4O/c1-8-4-11-12(5-9(8)2)17(7-15-11)10(3)6-13(14)16-18/h4-5,7,10,18H,6H2,1-3H3,(H2,14,16)
InChIKeyACANECNJJMASRK-UHFFFAOYSA-N
XLogP2.35
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.35
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-(5,6-dimethylbenzimidazol-1-yl)-N'-hydroxybutanimidamide?
The IUPAC name of 3-(5,6-dimethylbenzimidazol-1-yl)-N'-hydroxybutanimidamide (CID 54945692) is 3-(5,6-dimethylbenzimidazol-1-yl)-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-(5,6-dimethylbenzimidazol-1-yl)-N'-hydroxybutanimidamide?
The canonical SMILES for 3-(5,6-dimethylbenzimidazol-1-yl)-N'-hydroxybutanimidamide is Cc1cc2ncn(C(C)C/C(N)=N/O)c2cc1C.
What is the InChIKey of 3-(5,6-dimethylbenzimidazol-1-yl)-N'-hydroxybutanimidamide?
The InChIKey is ACANECNJJMASRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-8-4-11-12(5-9(8)2)17(7-15-11)10(3)6-13(14)16-18/h4-5,7,10,18H,6H2,1-3H3,(H2,14,16).
What are the key properties of 3-(5,6-dimethylbenzimidazol-1-yl)-N'-hydroxybutanimidamide?
3-(5,6-dimethylbenzimidazol-1-yl)-N'-hydroxybutanimidamide has a molecular weight of 246.31 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethylbenzimidazol-1-yl)-N'-hydroxybutanimidamide is sourced from PubChem (CID 54945692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).