1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

C20H24IN5O — CID 111182238

IUPAC1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)cc1)NCc1ncc(-c2ccccc2)[nH]1.I
InChIInChI=1S/C20H23N5O.HI/c1-21-20(23-12-15-8-10-17(26-2)11-9-15)24-14-19-22-13-18(25-19)16-6-4-3-5-7-16;/h3-11,13H,12,14H2,1-2H3,(H,22,25)(H2,21,23,24);1H
InChIKeyVLRXSLBPQYELGS-UHFFFAOYSA-N
MW477.35 g/mol
LogP3.57
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111182238) has the molecular formula C20H24IN5O and a molecular weight of 477.35 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111182238
Molecular FormulaC20H24IN5O
Molecular Weight477.35 g/mol
Exact Mass477.10
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)cc1)NCc1ncc(-c2ccccc2)[nH]1.I
InChIInChI=1S/C20H23N5O.HI/c1-21-20(23-12-15-8-10-17(26-2)11-9-15)24-14-19-22-13-18(25-19)16-6-4-3-5-7-16;/h3-11,13H,12,14H2,1-2H3,(H,22,25)(H2,21,23,24);1H
InChIKeyVLRXSLBPQYELGS-UHFFFAOYSA-N
XLogP3.57
TPSA74.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.35
LogP ≤ 53.57
H-Bond Donors ≤ 53
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

1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111251420
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111233212
2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420412
1-(2-methoxyethyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 110942436
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111877888
2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259956
1-(3-ethoxypropyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111224734
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111948769
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111266711
2-methyl-1-(2-methylsulfanylethyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111344559
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111405093
1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110952307

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (CID 111182238) is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OC)cc1)NCc1ncc(-c2ccccc2)[nH]1.I.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is VLRXSLBPQYELGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O.HI/c1-21-20(23-12-15-8-10-17(26-2)11-9-15)24-14-19-22-13-18(25-19)16-6-4-3-5-7-16;/h3-11,13H,12,14H2,1-2H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 477.35 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111182238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).