2-[[1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide

C21H24N6O2 — CID 70081461

IUPAC2-[[1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4ccccc4n3CCOCCOC)[nH]c2c1
InChIInChI=1S/C21H24N6O2/c1-28-10-11-29-9-8-27-18-5-3-2-4-16(18)26-20(27)13-19-24-15-7-6-14(21(22)23)12-17(15)25-19/h2-7,12H,8-11,13H2,1H3,(H3,22,23)(H,24,25)
InChIKeyMYSPCPORHFWCGJ-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.45
Rot. Bonds9

About 2-[[1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide

2-[[1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 70081461) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[[1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[[1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
PubChem CID70081461
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name2-[[1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4ccccc4n3CCOCCOC)[nH]c2c1
InChIInChI=1S/C21H24N6O2/c1-28-10-11-29-9-8-27-18-5-3-2-4-16(18)26-20(27)13-19-24-15-7-6-14(21(22)23)12-17(15)25-19/h2-7,12H,8-11,13H2,1H3,(H3,22,23)(H,24,25)
InChIKeyMYSPCPORHFWCGJ-UHFFFAOYSA-N
XLogP2.45
TPSA114.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-[[1-[2-(ethylsulfonylamino)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 70114449
N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-4-(trifluoromethoxy)benzamide
CID 54542655
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide
CID 143149128
N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 54088876
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-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 10991007
2-[[1-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 70079658
3-[1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-yl]propan-1-ol
CID 2947583
2-[2-[[1-(3-phenylpropyl)benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]guanidine
CID 141002899
2-(1H-benzimidazol-2-ylmethyl)benzimidazole-1-carboximidamide
CID 139915466
2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 70080992

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[[1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide (CID 70081461) is 2-[[1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[[1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[[1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(Cc3nc4ccccc4n3CCOCCOC)[nH]c2c1.
What is the InChIKey of 2-[[1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is MYSPCPORHFWCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-28-10-11-29-9-8-27-18-5-3-2-4-16(18)26-20(27)13-19-24-15-7-6-14(21(22)23)12-17(15)25-19/h2-7,12H,8-11,13H2,1H3,(H3,22,23)(H,24,25).
What are the key properties of 2-[[1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
2-[[1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 392.46 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 70081461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).