2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide

C21H26IN5 — CID 111089242

IUPAC2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(Cn2cnc3ccccc32)cc1)NCC1CCC1
InChIInChI=1S/C21H25N5.HI/c22-21(23-12-16-4-3-5-16)24-13-17-8-10-18(11-9-17)14-26-15-25-19-6-1-2-7-20(19)26;/h1-2,6-11,15-16H,3-5,12-14H2,(H3,22,23,24);1H
InChIKeyAVBQWUYYIHVBGK-UHFFFAOYSA-N
MW475.38 g/mol
LogP3.91
Rot. Bonds6

About 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide

2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide (PubChem CID 111089242) has the molecular formula C21H26IN5 and a molecular weight of 475.38 g/mol. Its IUPAC name is 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
PubChem CID111089242
Molecular FormulaC21H26IN5
Molecular Weight475.38 g/mol
Exact Mass475.12
IUPAC Name2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(Cn2cnc3ccccc32)cc1)NCC1CCC1
InChIInChI=1S/C21H25N5.HI/c22-21(23-12-16-4-3-5-16)24-13-17-8-10-18(11-9-17)14-26-15-25-19-6-1-2-7-20(19)26;/h1-2,6-11,15-16H,3-5,12-14H2,(H3,22,23,24);1H
InChIKeyAVBQWUYYIHVBGK-UHFFFAOYSA-N
XLogP3.91
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine
CID 111089215
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-phenylguanidine
CID 110926129
1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036389
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine
CID 111089217
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111089241
1-(cyclobutylmethyl)-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111047621
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine
CID 110988468
1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816816
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111089191
1-(cyclobutylmethyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025727
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189243
1-(cyclobutylmethyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047028

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide (CID 111089242) is 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide is I.N/C(=N\Cc1ccc(Cn2cnc3ccccc32)cc1)NCC1CCC1.
What is the InChIKey of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide?
The InChIKey is AVBQWUYYIHVBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5.HI/c22-21(23-12-16-4-3-5-16)24-13-17-8-10-18(11-9-17)14-26-15-25-19-6-1-2-7-20(19)26;/h1-2,6-11,15-16H,3-5,12-14H2,(H3,22,23,24);1H.
What are the key properties of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide?
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide has a molecular weight of 475.38 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111089242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).