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

C17H16N6 — CID 54496754

IUPAC2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4ccc(C)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C17H16N6/c1-9-2-4-11-13(6-9)22-15(20-11)8-16-21-12-5-3-10(17(18)19)7-14(12)23-16/h2-7H,8H2,1H3,(H3,18,19)(H,20,22)(H,21,23)
InChIKeyXZQJSTGYACWMDV-UHFFFAOYSA-N
MW304.36 g/mol
LogP2.62
Rot. Bonds3

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

2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 54496754) has the molecular formula C17H16N6 and a molecular weight of 304.36 g/mol. Its IUPAC name is 2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
PubChem CID54496754
Molecular FormulaC17H16N6
Molecular Weight304.36 g/mol
Exact Mass304.14
IUPAC Name2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4ccc(C)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C17H16N6/c1-9-2-4-11-13(6-9)22-15(20-11)8-16-21-12-5-3-10(17(18)19)7-14(12)23-16/h2-7H,8H2,1H3,(H3,18,19)(H,20,22)(H,21,23)
InChIKeyXZQJSTGYACWMDV-UHFFFAOYSA-N
XLogP2.62
TPSA107.23 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.62
H-Bond Donors ≤ 54
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-(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-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide
CID 143149128
2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 70080992
2-[(4-amino-6-fluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54359596
2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54377706
2-[[6-(2-amino-2,4-dihydroimidazol-3-yl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 54345738
2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
CID 6918212
[amino-[2-[[6-[amino(azaniumylidene)methyl]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methylidene]azanium
CID 2386
2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol
CID 139912797
N-butyl-2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxamide
CID 70082194

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide (CID 54496754) is 2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(Cc3nc4ccc(C)cc4[nH]3)[nH]c2c1.
What is the InChIKey of 2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is XZQJSTGYACWMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6/c1-9-2-4-11-13(6-9)22-15(20-11)8-16-21-12-5-3-10(17(18)19)7-14(12)23-16/h2-7H,8H2,1H3,(H3,18,19)(H,20,22)(H,21,23).
What are the key properties of 2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?
2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 304.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 54496754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).