2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide

C16H14N6 — CID 1282

IUPAC2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1
InChIInChI=1S/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22)
InChIKeyKKJYVDXDZURHMA-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.31
Rot. Bonds3

About 2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide

2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide (PubChem CID 1282) has the molecular formula C16H14N6 and a molecular weight of 290.33 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide
PubChem CID1282
Molecular FormulaC16H14N6
Molecular Weight290.33 g/mol
Exact Mass290.13
IUPAC Name2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1
InChIInChI=1S/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22)
InChIKeyKKJYVDXDZURHMA-UHFFFAOYSA-N
XLogP2.31
TPSA107.23 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide (CID 1282) is 2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide?
The InChIKey is KKJYVDXDZURHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide?
2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide has a molecular weight of 290.33 g/mol, XLogP of 2.31, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 1282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).