2-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide

C20H26IN5 — CID 110951253

IUPAC2-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCc1nc2ccccc2[nH]1)N(C)Cc1ccccc1.I
InChIInChI=1S/C20H25N5.HI/c1-3-21-20(25(2)15-16-9-5-4-6-10-16)22-14-13-19-23-17-11-7-8-12-18(17)24-19;/h4-12H,3,13-15H2,1-2H3,(H,21,22)(H,23,24);1H
InChIKeyVYASJHJTIUPWRR-UHFFFAOYSA-N
MW463.37 g/mol
LogP3.82
Rot. Bonds6

About 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide

2-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 110951253) has the molecular formula C20H26IN5 and a molecular weight of 463.37 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID110951253
Molecular FormulaC20H26IN5
Molecular Weight463.37 g/mol
Exact Mass463.12
IUPAC Name2-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCc1nc2ccccc2[nH]1)N(C)Cc1ccccc1.I
InChIInChI=1S/C20H25N5.HI/c1-3-21-20(25(2)15-16-9-5-4-6-10-16)22-14-13-19-23-17-11-7-8-12-18(17)24-19;/h4-12H,3,13-15H2,1-2H3,(H,21,22)(H,23,24);1H
InChIKeyVYASJHJTIUPWRR-UHFFFAOYSA-N
XLogP3.82
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111289136
2-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307259
2-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914745
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110956007
1-benzyl-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide
CID 110951249
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111492587
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005717
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191967
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 110950928
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951479
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111380048
1-benzyl-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-methylguanidine;hydroiodide
CID 110951121

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide (CID 110951253) is 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide is CCN/C(=N\CCc1nc2ccccc2[nH]1)N(C)Cc1ccccc1.I.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is VYASJHJTIUPWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5.HI/c1-3-21-20(25(2)15-16-9-5-4-6-10-16)22-14-13-19-23-17-11-7-8-12-18(17)24-19;/h4-12H,3,13-15H2,1-2H3,(H,21,22)(H,23,24);1H.
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide?
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 463.37 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 110951253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).