N'-hexyl-2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboximidamide;hydrochloride

C20H25ClN4O — CID 135925102

IUPACN'-hexyl-2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboximidamide;hydrochloride
SMILESCCCCCC/N=C(\N)c1ccc2nc(-c3ccc(O)cc3)[nH]c2c1.Cl
InChIInChI=1S/C20H24N4O.ClH/c1-2-3-4-5-12-22-19(21)15-8-11-17-18(13-15)24-20(23-17)14-6-9-16(25)10-7-14;/h6-11,13,25H,2-5,12H2,1H3,(H2,21,22)(H,23,24);1H
InChIKeyYIQVYOGSDIZQEC-UHFFFAOYSA-N
MW372.90 g/mol
LogP4.64
Rot. Bonds7

About N'-hexyl-2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboximidamide;hydrochloride

N'-hexyl-2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboximidamide;hydrochloride (PubChem CID 135925102) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is N'-hexyl-2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-hexyl-2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboximidamide;hydrochloride
PubChem CID135925102
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC NameN'-hexyl-2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboximidamide;hydrochloride
SMILESCCCCCC/N=C(\N)c1ccc2nc(-c3ccc(O)cc3)[nH]c2c1.Cl
InChIInChI=1S/C20H24N4O.ClH/c1-2-3-4-5-12-22-19(21)15-8-11-17-18(13-15)24-20(23-17)14-6-9-16(25)10-7-14;/h6-11,13,25H,2-5,12H2,1H3,(H2,21,22)(H,23,24);1H
InChIKeyYIQVYOGSDIZQEC-UHFFFAOYSA-N
XLogP4.64
TPSA87.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 11399319
N'-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboximidamide
CID 4915581
N'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 147189272
4-(6-amino-1H-benzimidazol-2-yl)phenol
CID 763218
2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 162148176
4-(6-amino-1H-benzimidazol-2-yl)phenol dichloride
CID 135987130
2-hydroxy-1-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]ethanone
CID 157105688
2-(4-fluorophenyl)-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
CID 4915580
N'-(2-methylpropyl)-2-[5-[6-[N'-(2-methylpropyl)carbamimidoyl]-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
CID 70596653
2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
CID 3007950
2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide
CID 174846726
N'-pentan-3-yl-2-[4-[4-[6-[1-(pentan-3-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-3H-benzimidazole-5-carboximidamide
CID 165062251

Frequently Asked Questions

What is the IUPAC name of N'-hexyl-2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboximidamide;hydrochloride?
The IUPAC name of N'-hexyl-2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboximidamide;hydrochloride (CID 135925102) is N'-hexyl-2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboximidamide;hydrochloride.
What is the SMILES notation for N'-hexyl-2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboximidamide;hydrochloride?
The canonical SMILES for N'-hexyl-2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboximidamide;hydrochloride is CCCCCC/N=C(\N)c1ccc2nc(-c3ccc(O)cc3)[nH]c2c1.Cl.
What is the InChIKey of N'-hexyl-2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboximidamide;hydrochloride?
The InChIKey is YIQVYOGSDIZQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O.ClH/c1-2-3-4-5-12-22-19(21)15-8-11-17-18(13-15)24-20(23-17)14-6-9-16(25)10-7-14;/h6-11,13,25H,2-5,12H2,1H3,(H2,21,22)(H,23,24);1H.
What are the key properties of N'-hexyl-2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboximidamide;hydrochloride?
N'-hexyl-2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboximidamide;hydrochloride has a molecular weight of 372.90 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hexyl-2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboximidamide;hydrochloride is sourced from PubChem (CID 135925102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).