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

C16H13ClN6 — CID 11652744

IUPAC2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4ccc(Cl)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C16H13ClN6/c17-9-2-4-11-13(6-9)23-15(21-11)7-14-20-10-3-1-8(16(18)19)5-12(10)22-14/h1-6H,7H2,(H3,18,19)(H,20,22)(H,21,23)
InChIKeyKMDMKWVPTMWHPW-UHFFFAOYSA-N
MW324.78 g/mol
LogP2.97
Rot. Bonds3

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

2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 11652744) has the molecular formula C16H13ClN6 and a molecular weight of 324.78 g/mol. Its IUPAC name is 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
PubChem CID11652744
Molecular FormulaC16H13ClN6
Molecular Weight324.78 g/mol
Exact Mass324.09
IUPAC Name2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4ccc(Cl)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C16H13ClN6/c17-9-2-4-11-13(6-9)23-15(21-11)7-14-20-10-3-1-8(16(18)19)5-12(10)22-14/h1-6H,7H2,(H3,18,19)(H,20,22)(H,21,23)
InChIKeyKMDMKWVPTMWHPW-UHFFFAOYSA-N
XLogP2.97
TPSA107.23 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.78
LogP ≤ 52.97
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-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide (CID 11652744) is 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(Cc3nc4ccc(Cl)cc4[nH]3)[nH]c2c1.
What is the InChIKey of 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is KMDMKWVPTMWHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6/c17-9-2-4-11-13(6-9)23-15(21-11)7-14-20-10-3-1-8(16(18)19)5-12(10)22-14/h1-6H,7H2,(H3,18,19)(H,20,22)(H,21,23).
What are the key properties of 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?
2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 324.78 g/mol, XLogP of 2.97, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 11652744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).