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

C22H23FN6O2 — CID 70081170

IUPAC2-[[6-fluoro-1-methyl-4-(oxolan-2-ylmethoxy)benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4c(OCC5CCCO5)cc(F)cc4n3C)[nH]c2c1
InChIInChI=1S/C22H23FN6O2/c1-29-17-8-13(23)9-18(31-11-14-3-2-6-30-14)21(17)28-20(29)10-19-26-15-5-4-12(22(24)25)7-16(15)27-19/h4-5,7-9,14H,2-3,6,10-11H2,1H3,(H3,24,25)(H,26,27)
InChIKeyYLCLTOGKJVSTBC-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.02
Rot. Bonds6

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

2-[[6-fluoro-1-methyl-4-(oxolan-2-ylmethoxy)benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 70081170) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[[6-fluoro-1-methyl-4-(oxolan-2-ylmethoxy)benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[[6-fluoro-1-methyl-4-(oxolan-2-ylmethoxy)benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
PubChem CID70081170
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name2-[[6-fluoro-1-methyl-4-(oxolan-2-ylmethoxy)benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4c(OCC5CCCO5)cc(F)cc4n3C)[nH]c2c1
InChIInChI=1S/C22H23FN6O2/c1-29-17-8-13(23)9-18(31-11-14-3-2-6-30-14)21(17)28-20(29)10-19-26-15-5-4-12(22(24)25)7-16(15)27-19/h4-5,7-9,14H,2-3,6,10-11H2,1H3,(H3,24,25)(H,26,27)
InChIKeyYLCLTOGKJVSTBC-UHFFFAOYSA-N
XLogP3.02
TPSA114.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.02
H-Bond Donors ≤ 53
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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Related Compounds

2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide
CID 143149128
3-(oxolan-2-ylmethoxy)benzenecarboximidamide
CID 24696878
2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 10991007
2-[[1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 70081461
2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 153286784
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 70082480
2-[[1-[2-(ethylsulfonylamino)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 70114449
2-[[1-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 70079658
2-[[6-(2-amino-2,4-dihydroimidazol-3-yl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 54345738
4-[(4-ethylmorpholin-2-yl)methoxy]-3-fluorobenzenecarboximidamide
CID 107666488
2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 70080992
N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-4-(trifluoromethoxy)benzamide
CID 54542655

Frequently Asked Questions

What is the IUPAC name of 2-[[6-fluoro-1-methyl-4-(oxolan-2-ylmethoxy)benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[[6-fluoro-1-methyl-4-(oxolan-2-ylmethoxy)benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide (CID 70081170) is 2-[[6-fluoro-1-methyl-4-(oxolan-2-ylmethoxy)benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[[6-fluoro-1-methyl-4-(oxolan-2-ylmethoxy)benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[[6-fluoro-1-methyl-4-(oxolan-2-ylmethoxy)benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(Cc3nc4c(OCC5CCCO5)cc(F)cc4n3C)[nH]c2c1.
What is the InChIKey of 2-[[6-fluoro-1-methyl-4-(oxolan-2-ylmethoxy)benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is YLCLTOGKJVSTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-29-17-8-13(23)9-18(31-11-14-3-2-6-30-14)21(17)28-20(29)10-19-26-15-5-4-12(22(24)25)7-16(15)27-19/h4-5,7-9,14H,2-3,6,10-11H2,1H3,(H3,24,25)(H,26,27).
What are the key properties of 2-[[6-fluoro-1-methyl-4-(oxolan-2-ylmethoxy)benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
2-[[6-fluoro-1-methyl-4-(oxolan-2-ylmethoxy)benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 422.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-fluoro-1-methyl-4-(oxolan-2-ylmethoxy)benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 70081170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).