N'-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboximidamide

C20H24FN5 — CID 4915581

IUPACN'-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboximidamide
SMILESCCN(CC)CC/N=C(\N)c1ccc2nc(-c3ccc(F)cc3)[nH]c2c1
InChIInChI=1S/C20H24FN5/c1-3-26(4-2)12-11-23-19(22)15-7-10-17-18(13-15)25-20(24-17)14-5-8-16(21)9-6-14/h5-10,13H,3-4,11-12H2,1-2H3,(H2,22,23)(H,24,25)
InChIKeyPBBSRHUEYCTLGF-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.42
Rot. Bonds7

About N'-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboximidamide

N'-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboximidamide (PubChem CID 4915581) has the molecular formula C20H24FN5 and a molecular weight of 353.45 g/mol. Its IUPAC name is N'-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound NameN'-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboximidamide
PubChem CID4915581
Molecular FormulaC20H24FN5
Molecular Weight353.45 g/mol
Exact Mass353.20
IUPAC NameN'-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboximidamide
SMILESCCN(CC)CC/N=C(\N)c1ccc2nc(-c3ccc(F)cc3)[nH]c2c1
InChIInChI=1S/C20H24FN5/c1-3-26(4-2)12-11-23-19(22)15-7-10-17-18(13-15)25-20(24-17)14-5-8-16(21)9-6-14/h5-10,13H,3-4,11-12H2,1-2H3,(H2,22,23)(H,24,25)
InChIKeyPBBSRHUEYCTLGF-UHFFFAOYSA-N
XLogP3.42
TPSA70.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
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-(4-fluorophenyl)-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
CID 4915580
N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 11399319
N'-hexyl-2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboximidamide;hydrochloride
CID 135925102
N'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 147189272
2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
CID 3007950
4-(6-fluoro-1H-benzimidazol-2-yl)aniline
CID 22387237
2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide
CID 174846726
2-[4-[3-(diethylcarbamoyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide
CID 10274172
N'-hydroxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzenecarboximidamide
CID 137187151
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
N'-(2-methylpropyl)-2-[5-[6-[N'-(2-methylpropyl)carbamimidoyl]-1H-benzimidazol-2-yl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
CID 70596653
6-fluoro-2-(4-methylsulfanylphenyl)-1H-benzimidazole
CID 112730258

Frequently Asked Questions

What is the IUPAC name of N'-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboximidamide?
The IUPAC name of N'-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboximidamide (CID 4915581) is N'-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for N'-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for N'-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboximidamide is CCN(CC)CC/N=C(\N)c1ccc2nc(-c3ccc(F)cc3)[nH]c2c1.
What is the InChIKey of N'-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboximidamide?
The InChIKey is PBBSRHUEYCTLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5/c1-3-26(4-2)12-11-23-19(22)15-7-10-17-18(13-15)25-20(24-17)14-5-8-16(21)9-6-14/h5-10,13H,3-4,11-12H2,1-2H3,(H2,22,23)(H,24,25).
What are the key properties of N'-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboximidamide?
N'-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboximidamide has a molecular weight of 353.45 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 4915581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).