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

C18H18N8 — CID 143149128

IUPAC2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4ccc(/C(N)=N/[H])cc4n3C)[nH]c2c1
InChIInChI=1S/C18H18N8/c1-26-14-7-10(18(21)22)3-5-12(14)25-16(26)8-15-23-11-4-2-9(17(19)20)6-13(11)24-15/h2-7H,8H2,1H3,(H3,19,20)(H3,21,22)(H,23,24)
InChIKeyVQMSVQGLUQHITF-UHFFFAOYSA-N
MW346.40 g/mol
LogP1.61
Rot. Bonds4

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

2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide (PubChem CID 143149128) has the molecular formula C18H18N8 and a molecular weight of 346.40 g/mol. Its IUPAC name is 2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide
PubChem CID143149128
Molecular FormulaC18H18N8
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4ccc(/C(N)=N/[H])cc4n3C)[nH]c2c1
InChIInChI=1S/C18H18N8/c1-26-14-7-10(18(21)22)3-5-12(14)25-16(26)8-15-23-11-4-2-9(17(19)20)6-13(11)24-15/h2-7H,8H2,1H3,(H3,19,20)(H3,21,22)(H,23,24)
InChIKeyVQMSVQGLUQHITF-UHFFFAOYSA-N
XLogP1.61
TPSA146.24 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54496754
2-[[1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 70081461
2-[[1-[2-(ethylsulfonylamino)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 70114449
2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 10991007
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-[[6-fluoro-1-methyl-4-(oxolan-2-ylmethoxy)benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 70081170
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
N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 54088876
2-[(4-amino-6-fluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54359596
2-[[6-(2-amino-2,4-dihydroimidazol-3-yl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 54345738

Frequently Asked Questions

What is the IUPAC name of 2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide?
The IUPAC name of 2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide (CID 143149128) is 2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide?
The canonical SMILES for 2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(Cc3nc4ccc(/C(N)=N/[H])cc4n3C)[nH]c2c1.
What is the InChIKey of 2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide?
The InChIKey is VQMSVQGLUQHITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8/c1-26-14-7-10(18(21)22)3-5-12(14)25-16(26)8-15-23-11-4-2-9(17(19)20)6-13(11)24-15/h2-7H,8H2,1H3,(H3,19,20)(H3,21,22)(H,23,24).
What are the key properties of 2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide?
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide has a molecular weight of 346.40 g/mol, XLogP of 1.61, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide is sourced from PubChem (CID 143149128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).