1-[3-(2-ethylphenyl)phenyl]-N'-hydroxybenzimidazole-5-carboximidamide

C22H20N4O — CID 91432292

IUPAC1-[3-(2-ethylphenyl)phenyl]-N'-hydroxybenzimidazole-5-carboximidamide
SMILESCCc1ccccc1-c1cccc(-n2cnc3cc(C(N)=NO)ccc32)c1
InChIInChI=1S/C22H20N4O/c1-2-15-6-3-4-9-19(15)16-7-5-8-18(12-16)26-14-24-20-13-17(22(23)25-27)10-11-21(20)26/h3-14,27H,2H2,1H3,(H2,23,25)
InChIKeyDNAWCIBRKATBNU-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.35
Rot. Bonds4

About 1-[3-(2-ethylphenyl)phenyl]-N'-hydroxybenzimidazole-5-carboximidamide

1-[3-(2-ethylphenyl)phenyl]-N'-hydroxybenzimidazole-5-carboximidamide (PubChem CID 91432292) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-[3-(2-ethylphenyl)phenyl]-N'-hydroxybenzimidazole-5-carboximidamide.

Molecular Properties

Compound Name1-[3-(2-ethylphenyl)phenyl]-N'-hydroxybenzimidazole-5-carboximidamide
PubChem CID91432292
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name1-[3-(2-ethylphenyl)phenyl]-N'-hydroxybenzimidazole-5-carboximidamide
SMILESCCc1ccccc1-c1cccc(-n2cnc3cc(C(N)=NO)ccc32)c1
InChIInChI=1S/C22H20N4O/c1-2-15-6-3-4-9-19(15)16-7-5-8-18(12-16)26-14-24-20-13-17(22(23)25-27)10-11-21(20)26/h3-14,27H,2H2,1H3,(H2,23,25)
InChIKeyDNAWCIBRKATBNU-UHFFFAOYSA-N
XLogP4.35
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.35
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 1-[3-(2-ethylphenyl)phenyl]-N'-hydroxybenzimidazole-5-carboximidamide?
The IUPAC name of 1-[3-(2-ethylphenyl)phenyl]-N'-hydroxybenzimidazole-5-carboximidamide (CID 91432292) is 1-[3-(2-ethylphenyl)phenyl]-N'-hydroxybenzimidazole-5-carboximidamide.
What is the SMILES notation for 1-[3-(2-ethylphenyl)phenyl]-N'-hydroxybenzimidazole-5-carboximidamide?
The canonical SMILES for 1-[3-(2-ethylphenyl)phenyl]-N'-hydroxybenzimidazole-5-carboximidamide is CCc1ccccc1-c1cccc(-n2cnc3cc(C(N)=NO)ccc32)c1.
What is the InChIKey of 1-[3-(2-ethylphenyl)phenyl]-N'-hydroxybenzimidazole-5-carboximidamide?
The InChIKey is DNAWCIBRKATBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O/c1-2-15-6-3-4-9-19(15)16-7-5-8-18(12-16)26-14-24-20-13-17(22(23)25-27)10-11-21(20)26/h3-14,27H,2H2,1H3,(H2,23,25).
What are the key properties of 1-[3-(2-ethylphenyl)phenyl]-N'-hydroxybenzimidazole-5-carboximidamide?
1-[3-(2-ethylphenyl)phenyl]-N'-hydroxybenzimidazole-5-carboximidamide has a molecular weight of 356.43 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethylphenyl)phenyl]-N'-hydroxybenzimidazole-5-carboximidamide is sourced from PubChem (CID 91432292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).