2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide

C23H30IN5O — CID 111418634

IUPAC2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOc1ccccc1)NCc1cccc(Cn2ccnc2C)c1.I
InChIInChI=1S/C23H29N5O.HI/c1-19-25-13-14-28(19)18-21-9-6-8-20(16-21)17-27-23(24-2)26-12-7-15-29-22-10-4-3-5-11-22;/h3-6,8-11,13-14,16H,7,12,15,17-18H2,1-2H3,(H2,24,26,27);1H
InChIKeyUAFKBJGRZXYACN-UHFFFAOYSA-N
MW519.43 g/mol
LogP3.99
Rot. Bonds9

About 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide

2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide (PubChem CID 111418634) has the molecular formula C23H30IN5O and a molecular weight of 519.43 g/mol. Its IUPAC name is 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
PubChem CID111418634
Molecular FormulaC23H30IN5O
Molecular Weight519.43 g/mol
Exact Mass519.15
IUPAC Name2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOc1ccccc1)NCc1cccc(Cn2ccnc2C)c1.I
InChIInChI=1S/C23H29N5O.HI/c1-19-25-13-14-28(19)18-21-9-6-8-20(16-21)17-27-23(24-2)26-12-7-15-29-22-10-4-3-5-11-22;/h3-6,8-11,13-14,16H,7,12,15,17-18H2,1-2H3,(H2,24,26,27);1H
InChIKeyUAFKBJGRZXYACN-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
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

2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine
CID 111418635
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004748
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276402
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403731
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111398130
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111358603
1-(3-indol-1-ylpropyl)-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111341959
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111200301
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416950
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947991
2-methyl-1-(2-phenoxyethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111791291
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955654

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide (CID 111418634) is 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide is C/N=C(\NCCCOc1ccccc1)NCc1cccc(Cn2ccnc2C)c1.I.
What is the InChIKey of 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
The InChIKey is UAFKBJGRZXYACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O.HI/c1-19-25-13-14-28(19)18-21-9-6-8-20(16-21)17-27-23(24-2)26-12-7-15-29-22-10-4-3-5-11-22;/h3-6,8-11,13-14,16H,7,12,15,17-18H2,1-2H3,(H2,24,26,27);1H.
What are the key properties of 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide has a molecular weight of 519.43 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111418634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).