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

C19H21ClIN5 — CID 111176161

IUPAC1-[(3-chlorophenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(Cl)c1)NCc1ccccc1-n1ccnc1.I
InChIInChI=1S/C19H20ClN5.HI/c1-21-19(23-12-15-5-4-7-17(20)11-15)24-13-16-6-2-3-8-18(16)25-10-9-22-14-25;/h2-11,14H,12-13H2,1H3,(H2,21,23,24);1H
InChIKeyKNCABTNJOZADRL-UHFFFAOYSA-N
MW481.77 g/mol
LogP4.01
Rot. Bonds5

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

1-[(3-chlorophenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111176161) has the molecular formula C19H21ClIN5 and a molecular weight of 481.77 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111176161
Molecular FormulaC19H21ClIN5
Molecular Weight481.77 g/mol
Exact Mass481.05
IUPAC Name1-[(3-chlorophenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(Cl)c1)NCc1ccccc1-n1ccnc1.I
InChIInChI=1S/C19H20ClN5.HI/c1-21-19(23-12-15-5-4-7-17(20)11-15)24-13-16-6-2-3-8-18(16)25-10-9-22-14-25;/h2-11,14H,12-13H2,1H3,(H2,21,23,24);1H
InChIKeyKNCABTNJOZADRL-UHFFFAOYSA-N
XLogP4.01
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.77
LogP ≤ 54.01
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-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954851
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359195
1-[2-(3-chlorophenyl)ethyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111358313
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939233
3-[2-[[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668701
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-methylsulfanylbutyl)guanidine
CID 111627066
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-(2-phenylpropyl)guanidine
CID 111342353
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897883

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111176161) is 1-[(3-chlorophenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(Cl)c1)NCc1ccccc1-n1ccnc1.I.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is KNCABTNJOZADRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5.HI/c1-21-19(23-12-15-5-4-7-17(20)11-15)24-13-16-6-2-3-8-18(16)25-10-9-22-14-25;/h2-11,14H,12-13H2,1H3,(H2,21,23,24);1H.
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[(3-chlorophenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 481.77 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111176161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).