1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C22H30IN5S — CID 111629431

IUPAC1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCc1ccc(Cn2cnc3ccccc32)cc1.I
InChIInChI=1S/C22H29N5S.HI/c1-23-22(24-13-5-6-14-28-2)25-15-18-9-11-19(12-10-18)16-27-17-26-20-7-3-4-8-21(20)27;/h3-4,7-12,17H,5-6,13-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyORVNREZKTUCAKT-UHFFFAOYSA-N
MW523.49 g/mol
LogP4.51
Rot. Bonds9

About 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111629431) has the molecular formula C22H30IN5S and a molecular weight of 523.49 g/mol. Its IUPAC name is 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111629431
Molecular FormulaC22H30IN5S
Molecular Weight523.49 g/mol
Exact Mass523.13
IUPAC Name1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCc1ccc(Cn2cnc3ccccc32)cc1.I
InChIInChI=1S/C22H29N5S.HI/c1-23-22(24-13-5-6-14-28-2)25-15-18-9-11-19(12-10-18)16-27-17-26-20-7-3-4-8-21(20)27;/h3-4,7-12,17H,5-6,13-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyORVNREZKTUCAKT-UHFFFAOYSA-N
XLogP4.51
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.49
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111612008
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111089258
tert-butyl N-[2-[[N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884459
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110957833
1-[3-(benzimidazol-1-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111176464
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111595776
1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629404
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111879057
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676245
2-methyl-1-(3-methylsulfanylpropyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111786877
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea
CID 48915751

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111629431) is 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is C/N=C(\NCCCCSC)NCc1ccc(Cn2cnc3ccccc32)cc1.I.
What is the InChIKey of 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is ORVNREZKTUCAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5S.HI/c1-23-22(24-13-5-6-14-28-2)25-15-18-9-11-19(12-10-18)16-27-17-26-20-7-3-4-8-21(20)27;/h3-4,7-12,17H,5-6,13-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 523.49 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111629431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).