2-[[4-(2,6-dimethoxyphenoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide

C24H21FN6O3 — CID 70081478

IUPAC2-[[4-(2,6-dimethoxyphenoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4c(Oc5c(OC)cccc5OC)cc(F)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C24H21FN6O3/c1-32-17-4-3-5-18(33-2)23(17)34-19-10-13(25)9-16-22(19)31-21(30-16)11-20-28-14-7-6-12(24(26)27)8-15(14)29-20/h3-10H,11H2,1-2H3,(H3,26,27)(H,28,29)(H,30,31)
InChIKeyGAAXEGXQCGCEHT-UHFFFAOYSA-N
MW460.47 g/mol
LogP4.26
Rot. Bonds7

About 2-[[4-(2,6-dimethoxyphenoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide

2-[[4-(2,6-dimethoxyphenoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 70081478) has the molecular formula C24H21FN6O3 and a molecular weight of 460.47 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethoxyphenoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[[4-(2,6-dimethoxyphenoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
PubChem CID70081478
Molecular FormulaC24H21FN6O3
Molecular Weight460.47 g/mol
Exact Mass460.17
IUPAC Name2-[[4-(2,6-dimethoxyphenoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4c(Oc5c(OC)cccc5OC)cc(F)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C24H21FN6O3/c1-32-17-4-3-5-18(33-2)23(17)34-19-10-13(25)9-16-22(19)31-21(30-16)11-20-28-14-7-6-12(24(26)27)8-15(14)29-20/h3-10H,11H2,1-2H3,(H3,26,27)(H,28,29)(H,30,31)
InChIKeyGAAXEGXQCGCEHT-UHFFFAOYSA-N
XLogP4.26
TPSA134.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dimethoxyphenoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[[4-(2,6-dimethoxyphenoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide (CID 70081478) is 2-[[4-(2,6-dimethoxyphenoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[[4-(2,6-dimethoxyphenoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[[4-(2,6-dimethoxyphenoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(Cc3nc4c(Oc5c(OC)cccc5OC)cc(F)cc4[nH]3)[nH]c2c1.
What is the InChIKey of 2-[[4-(2,6-dimethoxyphenoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is GAAXEGXQCGCEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3/c1-32-17-4-3-5-18(33-2)23(17)34-19-10-13(25)9-16-22(19)31-21(30-16)11-20-28-14-7-6-12(24(26)27)8-15(14)29-20/h3-10H,11H2,1-2H3,(H3,26,27)(H,28,29)(H,30,31).
What are the key properties of 2-[[4-(2,6-dimethoxyphenoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
2-[[4-(2,6-dimethoxyphenoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 460.47 g/mol, XLogP of 4.26, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,6-dimethoxyphenoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 70081478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).