3-(5,6-dimethylbenzimidazol-1-yl)butanimidamide

C13H18N4 — CID 54945365

IUPAC3-(5,6-dimethylbenzimidazol-1-yl)butanimidamide
SMILES[H]/N=C(\N)CC(C)n1cnc2cc(C)c(C)cc21
InChIInChI=1S/C13H18N4/c1-8-4-11-12(5-9(8)2)17(7-16-11)10(3)6-13(14)15/h4-5,7,10H,6H2,1-3H3,(H3,14,15)
InChIKeyHCFJYSHMOWXWEK-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.54
Rot. Bonds3

About 3-(5,6-dimethylbenzimidazol-1-yl)butanimidamide

3-(5,6-dimethylbenzimidazol-1-yl)butanimidamide (PubChem CID 54945365) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-(5,6-dimethylbenzimidazol-1-yl)butanimidamide.

Molecular Properties

Compound Name3-(5,6-dimethylbenzimidazol-1-yl)butanimidamide
PubChem CID54945365
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name3-(5,6-dimethylbenzimidazol-1-yl)butanimidamide
SMILES[H]/N=C(\N)CC(C)n1cnc2cc(C)c(C)cc21
InChIInChI=1S/C13H18N4/c1-8-4-11-12(5-9(8)2)17(7-16-11)10(3)6-13(14)15/h4-5,7,10H,6H2,1-3H3,(H3,14,15)
InChIKeyHCFJYSHMOWXWEK-UHFFFAOYSA-N
XLogP2.54
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethylbenzimidazol-1-yl)butanimidamide?
The IUPAC name of 3-(5,6-dimethylbenzimidazol-1-yl)butanimidamide (CID 54945365) is 3-(5,6-dimethylbenzimidazol-1-yl)butanimidamide.
What is the SMILES notation for 3-(5,6-dimethylbenzimidazol-1-yl)butanimidamide?
The canonical SMILES for 3-(5,6-dimethylbenzimidazol-1-yl)butanimidamide is [H]/N=C(\N)CC(C)n1cnc2cc(C)c(C)cc21.
What is the InChIKey of 3-(5,6-dimethylbenzimidazol-1-yl)butanimidamide?
The InChIKey is HCFJYSHMOWXWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-8-4-11-12(5-9(8)2)17(7-16-11)10(3)6-13(14)15/h4-5,7,10H,6H2,1-3H3,(H3,14,15).
What are the key properties of 3-(5,6-dimethylbenzimidazol-1-yl)butanimidamide?
3-(5,6-dimethylbenzimidazol-1-yl)butanimidamide has a molecular weight of 230.31 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethylbenzimidazol-1-yl)butanimidamide is sourced from PubChem (CID 54945365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).