4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide

C17H18N4O — CID 24700719

IUPAC4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1cc2ncn(Cc3ccc(/C(N)=N/O)cc3)c2cc1C
InChIInChI=1S/C17H18N4O/c1-11-7-15-16(8-12(11)2)21(10-19-15)9-13-3-5-14(6-4-13)17(18)20-22/h3-8,10,22H,9H2,1-2H3,(H2,18,20)
InChIKeyDZUAQIKLSIFIKP-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.80
Rot. Bonds3

About 4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide

4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 24700719) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID24700719
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1cc2ncn(Cc3ccc(/C(N)=N/O)cc3)c2cc1C
InChIInChI=1S/C17H18N4O/c1-11-7-15-16(8-12(11)2)21(10-19-15)9-13-3-5-14(6-4-13)17(18)20-22/h3-8,10,22H,9H2,1-2H3,(H2,18,20)
InChIKeyDZUAQIKLSIFIKP-UHFFFAOYSA-N
XLogP2.80
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.80
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 4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide (CID 24700719) is 4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide is Cc1cc2ncn(Cc3ccc(/C(N)=N/O)cc3)c2cc1C.
What is the InChIKey of 4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is DZUAQIKLSIFIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-11-7-15-16(8-12(11)2)21(10-19-15)9-13-3-5-14(6-4-13)17(18)20-22/h3-8,10,22H,9H2,1-2H3,(H2,18,20).
What are the key properties of 4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide?
4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 294.36 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 24700719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).