N'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide

C22H18N8O2 — CID 147189272

IUPACN'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide
SMILESNC(=NO)c1ccc2nc(-c3ccc(-c4nc5ccc(C(N)=NO)cc5[nH]4)cc3)[nH]c2c1
InChIInChI=1S/C22H18N8O2/c23-19(29-31)13-5-7-15-17(9-13)27-21(25-15)11-1-2-12(4-3-11)22-26-16-8-6-14(20(24)30-32)10-18(16)28-22/h1-10,31-32H,(H2,23,29)(H2,24,30)(H,25,27)(H,26,28)
InChIKeyCBCSQDRAEWIRBF-UHFFFAOYSA-N
MW426.44 g/mol
LogP2.96
Rot. Bonds4

About N'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide

N'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 147189272) has the molecular formula C22H18N8O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is N'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide
PubChem CID147189272
Molecular FormulaC22H18N8O2
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC NameN'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide
SMILESNC(=NO)c1ccc2nc(-c3ccc(-c4nc5ccc(C(N)=NO)cc5[nH]4)cc3)[nH]c2c1
InChIInChI=1S/C22H18N8O2/c23-19(29-31)13-5-7-15-17(9-13)27-21(25-15)11-1-2-12(4-3-11)22-26-16-8-6-14(20(24)30-32)10-18(16)28-22/h1-10,31-32H,(H2,23,29)(H2,24,30)(H,25,27)(H,26,28)
InChIKeyCBCSQDRAEWIRBF-UHFFFAOYSA-N
XLogP2.96
TPSA174.58 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 52.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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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Related Compounds

N'-hydroxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzenecarboximidamide
CID 137187151
2-(4-fluorophenyl)-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
CID 4915580
2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 5327049
N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 11399319
2-(4-phenylphenyl)-3H-benzimidazole-5-carboximidamide
CID 15435186
4-[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]benzoic acid
CID 4915243
2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
CID 3007950
N'-hexyl-2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboximidamide;hydrochloride
CID 135925102
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
N'-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboximidamide
CID 4915581
2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide
CID 174846726
bis(2-phenyl-3H-benzimidazol-5-yl)methanone
CID 174583837

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of N'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide (CID 147189272) is N'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for N'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide is NC(=NO)c1ccc2nc(-c3ccc(-c4nc5ccc(C(N)=NO)cc5[nH]4)cc3)[nH]c2c1.
What is the InChIKey of N'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is CBCSQDRAEWIRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O2/c23-19(29-31)13-5-7-15-17(9-13)27-21(25-15)11-1-2-12(4-3-11)22-26-16-8-6-14(20(24)30-32)10-18(16)28-22/h1-10,31-32H,(H2,23,29)(H2,24,30)(H,25,27)(H,26,28).
What are the key properties of N'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide?
N'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 426.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 147189272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).