1-methyl-3-(2-naphthalen-2-yloxyethyl)benzimidazol-2-imine;hydroiodide

C20H20IN3O — CID 52997856

IUPAC1-methyl-3-(2-naphthalen-2-yloxyethyl)benzimidazol-2-imine;hydroiodide
SMILESI.[H]/N=c1\n(C)c2ccccc2n1CCOc1ccc2ccccc2c1
InChIInChI=1S/C20H19N3O.HI/c1-22-18-8-4-5-9-19(18)23(20(22)21)12-13-24-17-11-10-15-6-2-3-7-16(15)14-17;/h2-11,14,21H,12-13H2,1H3;1H/b21-20+;
InChIKeyCIOONTLLAWHXGF-ANVLNOONSA-N
MW445.30 g/mol
LogP4.31
Rot. Bonds4

About 1-methyl-3-(2-naphthalen-2-yloxyethyl)benzimidazol-2-imine;hydroiodide

1-methyl-3-(2-naphthalen-2-yloxyethyl)benzimidazol-2-imine;hydroiodide (PubChem CID 52997856) has the molecular formula C20H20IN3O and a molecular weight of 445.30 g/mol. Its IUPAC name is 1-methyl-3-(2-naphthalen-2-yloxyethyl)benzimidazol-2-imine;hydroiodide.

Molecular Properties

Compound Name1-methyl-3-(2-naphthalen-2-yloxyethyl)benzimidazol-2-imine;hydroiodide
PubChem CID52997856
Molecular FormulaC20H20IN3O
Molecular Weight445.30 g/mol
Exact Mass445.07
IUPAC Name1-methyl-3-(2-naphthalen-2-yloxyethyl)benzimidazol-2-imine;hydroiodide
SMILESI.[H]/N=c1\n(C)c2ccccc2n1CCOc1ccc2ccccc2c1
InChIInChI=1S/C20H19N3O.HI/c1-22-18-8-4-5-9-19(18)23(20(22)21)12-13-24-17-11-10-15-6-2-3-7-16(15)14-17;/h2-11,14,21H,12-13H2,1H3;1H/b21-20+;
InChIKeyCIOONTLLAWHXGF-ANVLNOONSA-N
XLogP4.31
TPSA42.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-naphthalen-2-yloxyethyl)benzimidazol-2-imine;hydroiodide?
The IUPAC name of 1-methyl-3-(2-naphthalen-2-yloxyethyl)benzimidazol-2-imine;hydroiodide (CID 52997856) is 1-methyl-3-(2-naphthalen-2-yloxyethyl)benzimidazol-2-imine;hydroiodide.
What is the SMILES notation for 1-methyl-3-(2-naphthalen-2-yloxyethyl)benzimidazol-2-imine;hydroiodide?
The canonical SMILES for 1-methyl-3-(2-naphthalen-2-yloxyethyl)benzimidazol-2-imine;hydroiodide is I.[H]/N=c1\n(C)c2ccccc2n1CCOc1ccc2ccccc2c1.
What is the InChIKey of 1-methyl-3-(2-naphthalen-2-yloxyethyl)benzimidazol-2-imine;hydroiodide?
The InChIKey is CIOONTLLAWHXGF-ANVLNOONSA-N. The full InChI is InChI=1S/C20H19N3O.HI/c1-22-18-8-4-5-9-19(18)23(20(22)21)12-13-24-17-11-10-15-6-2-3-7-16(15)14-17;/h2-11,14,21H,12-13H2,1H3;1H/b21-20+;.
What are the key properties of 1-methyl-3-(2-naphthalen-2-yloxyethyl)benzimidazol-2-imine;hydroiodide?
1-methyl-3-(2-naphthalen-2-yloxyethyl)benzimidazol-2-imine;hydroiodide has a molecular weight of 445.30 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-naphthalen-2-yloxyethyl)benzimidazol-2-imine;hydroiodide is sourced from PubChem (CID 52997856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).