1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

C21H28IN5O — CID 111277120

IUPAC1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCc1nc2ccccc2[nH]1)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C21H27N5O.HI/c1-16-9-11-17(12-10-16)27-15-14-24-21(22-2)23-13-5-8-20-25-18-6-3-4-7-19(18)26-20;/h3-4,6-7,9-12H,5,8,13-15H2,1-2H3,(H,25,26)(H2,22,23,24);1H
InChIKeyYCXDZXXOKLZNKP-UHFFFAOYSA-N
MW493.39 g/mol
LogP3.67
Rot. Bonds8

About 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111277120) has the molecular formula C21H28IN5O and a molecular weight of 493.39 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111277120
Molecular FormulaC21H28IN5O
Molecular Weight493.39 g/mol
Exact Mass493.13
IUPAC Name1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCc1nc2ccccc2[nH]1)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C21H27N5O.HI/c1-16-9-11-17(12-10-16)27-15-14-24-21(22-2)23-13-5-8-20-25-18-6-3-4-7-19(18)26-20;/h3-4,6-7,9-12H,5,8,13-15H2,1-2H3,(H,25,26)(H2,22,23,24);1H
InChIKeyYCXDZXXOKLZNKP-UHFFFAOYSA-N
XLogP3.67
TPSA74.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111621760
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871990
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134105
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111677727
tert-butyl N-[2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884978
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461161
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111123901
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232216
1-[3-(1H-benzimidazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958228
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659069
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111678961
1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide
CID 111324965

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (CID 111277120) is 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is C/N=C(/NCCCc1nc2ccccc2[nH]1)NCCOc1ccc(C)cc1.I.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is YCXDZXXOKLZNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O.HI/c1-16-9-11-17(12-10-16)27-15-14-24-21(22-2)23-13-5-8-20-25-18-6-3-4-7-19(18)26-20;/h3-4,6-7,9-12H,5,8,13-15H2,1-2H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 493.39 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111277120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).