N'-hydroxy-2-(2-hydroxy-3-phenylphenyl)-3-methylbenzimidazole-5-carboximidamide

C21H18N4O2 — CID 135450810

IUPACN'-hydroxy-2-(2-hydroxy-3-phenylphenyl)-3-methylbenzimidazole-5-carboximidamide
SMILESCn1c(-c2cccc(-c3ccccc3)c2O)nc2ccc(/C(N)=N\O)cc21
InChIInChI=1S/C21H18N4O2/c1-25-18-12-14(20(22)24-27)10-11-17(18)23-21(25)16-9-5-8-15(19(16)26)13-6-3-2-4-7-13/h2-12,26-27H,1H3,(H2,22,24)
InChIKeyKFBVKVISZOCFHP-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.71
Rot. Bonds3

About N'-hydroxy-2-(2-hydroxy-3-phenylphenyl)-3-methylbenzimidazole-5-carboximidamide

N'-hydroxy-2-(2-hydroxy-3-phenylphenyl)-3-methylbenzimidazole-5-carboximidamide (PubChem CID 135450810) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is N'-hydroxy-2-(2-hydroxy-3-phenylphenyl)-3-methylbenzimidazole-5-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(2-hydroxy-3-phenylphenyl)-3-methylbenzimidazole-5-carboximidamide
PubChem CID135450810
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC NameN'-hydroxy-2-(2-hydroxy-3-phenylphenyl)-3-methylbenzimidazole-5-carboximidamide
SMILESCn1c(-c2cccc(-c3ccccc3)c2O)nc2ccc(/C(N)=N\O)cc21
InChIInChI=1S/C21H18N4O2/c1-25-18-12-14(20(22)24-27)10-11-17(18)23-21(25)16-9-5-8-15(19(16)26)13-6-3-2-4-7-13/h2-12,26-27H,1H3,(H2,22,24)
InChIKeyKFBVKVISZOCFHP-UHFFFAOYSA-N
XLogP3.71
TPSA96.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N'-hydroxy-2-(2-hydroxy-3-phenylphenyl)-3-methylbenzimidazole-5-carboximidamide?
The IUPAC name of N'-hydroxy-2-(2-hydroxy-3-phenylphenyl)-3-methylbenzimidazole-5-carboximidamide (CID 135450810) is N'-hydroxy-2-(2-hydroxy-3-phenylphenyl)-3-methylbenzimidazole-5-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-(2-hydroxy-3-phenylphenyl)-3-methylbenzimidazole-5-carboximidamide?
The canonical SMILES for N'-hydroxy-2-(2-hydroxy-3-phenylphenyl)-3-methylbenzimidazole-5-carboximidamide is Cn1c(-c2cccc(-c3ccccc3)c2O)nc2ccc(/C(N)=N\O)cc21.
What is the InChIKey of N'-hydroxy-2-(2-hydroxy-3-phenylphenyl)-3-methylbenzimidazole-5-carboximidamide?
The InChIKey is KFBVKVISZOCFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-25-18-12-14(20(22)24-27)10-11-17(18)23-21(25)16-9-5-8-15(19(16)26)13-6-3-2-4-7-13/h2-12,26-27H,1H3,(H2,22,24).
What are the key properties of N'-hydroxy-2-(2-hydroxy-3-phenylphenyl)-3-methylbenzimidazole-5-carboximidamide?
N'-hydroxy-2-(2-hydroxy-3-phenylphenyl)-3-methylbenzimidazole-5-carboximidamide has a molecular weight of 358.40 g/mol, XLogP of 3.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(2-hydroxy-3-phenylphenyl)-3-methylbenzimidazole-5-carboximidamide is sourced from PubChem (CID 135450810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).