1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide

C19H22IN5 — CID 110954851

IUPAC1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCc1ccccc1-n1ccnc1.I
InChIInChI=1S/C19H21N5.HI/c1-20-19(22-13-16-7-3-2-4-8-16)23-14-17-9-5-6-10-18(17)24-12-11-21-15-24;/h2-12,15H,13-14H2,1H3,(H2,20,22,23);1H
InChIKeyCKSQUJOBXCOYPN-UHFFFAOYSA-N
MW447.32 g/mol
LogP3.36
Rot. Bonds5

About 1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide

1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 110954851) has the molecular formula C19H22IN5 and a molecular weight of 447.32 g/mol. Its IUPAC name is 1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID110954851
Molecular FormulaC19H22IN5
Molecular Weight447.32 g/mol
Exact Mass447.09
IUPAC Name1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCc1ccccc1-n1ccnc1.I
InChIInChI=1S/C19H21N5.HI/c1-20-19(22-13-16-7-3-2-4-8-16)23-14-17-9-5-6-10-18(17)24-12-11-21-15-24;/h2-12,15H,13-14H2,1H3,(H2,20,22,23);1H
InChIKeyCKSQUJOBXCOYPN-UHFFFAOYSA-N
XLogP3.36
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 53.36
H-Bond Donors ≤ 52
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-chlorophenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111176161
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359195
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939233
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342353
1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111880778
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942606
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193923
1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111230379
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856666
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897883
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610038
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111676770

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 110954851) is 1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccccc1)NCc1ccccc1-n1ccnc1.I.
What is the InChIKey of 1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is CKSQUJOBXCOYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5.HI/c1-20-19(22-13-16-7-3-2-4-8-16)23-14-17-9-5-6-10-18(17)24-12-11-21-15-24;/h2-12,15H,13-14H2,1H3,(H2,20,22,23);1H.
What are the key properties of 1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide?
1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 447.32 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110954851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).