2-[2-hydroxy-3-(3-propan-2-ylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide

C23H22N4O — CID 136601484

IUPAC2-[2-hydroxy-3-(3-propan-2-ylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3cccc(-c4cccc(C(C)C)c4)c3O)[nH]c2c1
InChIInChI=1S/C23H22N4O/c1-13(2)14-5-3-6-15(11-14)17-7-4-8-18(21(17)28)23-26-19-10-9-16(22(24)25)12-20(19)27-23/h3-13,28H,1-2H3,(H3,24,25)(H,26,27)
InChIKeyIQKOGQXBWQSJGV-UHFFFAOYSA-N
MW370.46 g/mol
LogP5.01
Rot. Bonds4

About 2-[2-hydroxy-3-(3-propan-2-ylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide

2-[2-hydroxy-3-(3-propan-2-ylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 136601484) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(3-propan-2-ylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[2-hydroxy-3-(3-propan-2-ylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
PubChem CID136601484
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name2-[2-hydroxy-3-(3-propan-2-ylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3cccc(-c4cccc(C(C)C)c4)c3O)[nH]c2c1
InChIInChI=1S/C23H22N4O/c1-13(2)14-5-3-6-15(11-14)17-7-4-8-18(21(17)28)23-26-19-10-9-16(22(24)25)12-20(19)27-23/h3-13,28H,1-2H3,(H3,24,25)(H,26,27)
InChIKeyIQKOGQXBWQSJGV-UHFFFAOYSA-N
XLogP5.01
TPSA98.78 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.46
LogP ≤ 55.01
H-Bond Donors ≤ 54
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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Related Compounds

2-(2-hydroxy-3-methylphenyl)-3H-benzimidazole-5-carboximidamide
CID 135501618
2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 5327049
2-(4-phenylphenyl)-3H-benzimidazole-5-carboximidamide
CID 15435186
(2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid
CID 135559085
3-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]propanoic acid
CID 135539010
2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol
CID 139912797
2-[5-(4-carbamimidoylphenyl)-2-methoxyphenyl]-3H-benzimidazole-5-carboximidamide
CID 11280567
N-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-sulfamoylphenyl)phenyl]sulfonylacetamide
CID 135980593
2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 10227902
2-(3-methyl-2-pyridinyl)-3H-benzimidazole-5-carboximidamide
CID 153286644
2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)selenophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 146014497
3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)-N-(methylsulfamoyl)benzamide
CID 137068012

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(3-propan-2-ylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[2-hydroxy-3-(3-propan-2-ylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide (CID 136601484) is 2-[2-hydroxy-3-(3-propan-2-ylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[2-hydroxy-3-(3-propan-2-ylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[2-hydroxy-3-(3-propan-2-ylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(-c3cccc(-c4cccc(C(C)C)c4)c3O)[nH]c2c1.
What is the InChIKey of 2-[2-hydroxy-3-(3-propan-2-ylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is IQKOGQXBWQSJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O/c1-13(2)14-5-3-6-15(11-14)17-7-4-8-18(21(17)28)23-26-19-10-9-16(22(24)25)12-20(19)27-23/h3-13,28H,1-2H3,(H3,24,25)(H,26,27).
What are the key properties of 2-[2-hydroxy-3-(3-propan-2-ylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide?
2-[2-hydroxy-3-(3-propan-2-ylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 370.46 g/mol, XLogP of 5.01, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(3-propan-2-ylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 136601484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).