1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C23H30IN5O — CID 111339368

IUPAC1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1OC)NCCc1nccn1Cc1ccccc1.I
InChIInChI=1S/C23H29N5O.HI/c1-24-23(26-14-12-20-10-6-7-11-21(20)29-2)27-15-13-22-25-16-17-28(22)18-19-8-4-3-5-9-19;/h3-11,16-17H,12-15,18H2,1-2H3,(H2,24,26,27);1H
InChIKeyBYPPPSKSKJBHMV-UHFFFAOYSA-N
MW519.43 g/mol
LogP3.51
Rot. Bonds9

About 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111339368) has the molecular formula C23H30IN5O and a molecular weight of 519.43 g/mol. Its IUPAC name is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111339368
Molecular FormulaC23H30IN5O
Molecular Weight519.43 g/mol
Exact Mass519.15
IUPAC Name1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1OC)NCCc1nccn1Cc1ccccc1.I
InChIInChI=1S/C23H29N5O.HI/c1-24-23(26-14-12-20-10-6-7-11-21(20)29-2)27-15-13-22-25-16-17-28(22)18-19-8-4-3-5-9-19;/h3-11,16-17H,12-15,18H2,1-2H3,(H2,24,26,27);1H
InChIKeyBYPPPSKSKJBHMV-UHFFFAOYSA-N
XLogP3.51
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
CID 111388678
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942587
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376625
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111866383
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-propylguanidine
CID 111228267
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474090
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134970
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111404907
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224755
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111685009
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650323
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide
CID 111575134

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111339368) is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccccc1OC)NCCc1nccn1Cc1ccccc1.I.
What is the InChIKey of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is BYPPPSKSKJBHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O.HI/c1-24-23(26-14-12-20-10-6-7-11-21(20)29-2)27-15-13-22-25-16-17-28(22)18-19-8-4-3-5-9-19;/h3-11,16-17H,12-15,18H2,1-2H3,(H2,24,26,27);1H.
What are the key properties of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 519.43 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111339368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).