1-[2-(3-chlorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide

C19H22ClIN6 — CID 111358263

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(Cl)c1)NCc1ccc(-n2ccnc2)nc1.I
InChIInChI=1S/C19H21ClN6.HI/c1-21-19(23-8-7-15-3-2-4-17(20)11-15)25-13-16-5-6-18(24-12-16)26-10-9-22-14-26;/h2-6,9-12,14H,7-8,13H2,1H3,(H2,21,23,25);1H
InChIKeyQWMUTSJSEPQKGI-UHFFFAOYSA-N
MW496.78 g/mol
LogP3.45
Rot. Bonds6

About 1-[2-(3-chlorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(3-chlorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111358263) has the molecular formula C19H22ClIN6 and a molecular weight of 496.78 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111358263
Molecular FormulaC19H22ClIN6
Molecular Weight496.78 g/mol
Exact Mass496.06
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(Cl)c1)NCc1ccc(-n2ccnc2)nc1.I
InChIInChI=1S/C19H21ClN6.HI/c1-21-19(23-8-7-15-3-2-4-17(20)11-15)25-13-16-5-6-18(24-12-16)26-10-9-22-14-26;/h2-6,9-12,14H,7-8,13H2,1H3,(H2,21,23,25);1H
InChIKeyQWMUTSJSEPQKGI-UHFFFAOYSA-N
XLogP3.45
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.78
LogP ≤ 53.45
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-(4-fluorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111229870
1-[2-(3-chlorophenyl)ethyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111358313
1-[(2-chlorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111173985
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111244562
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614705
1-(2-ethoxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111896198
1-[2-(3-chlorophenyl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111357533
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine
CID 111563428
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418258
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373235
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178140
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine
CID 111247957

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide (CID 111358263) is 1-[2-(3-chlorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1cccc(Cl)c1)NCc1ccc(-n2ccnc2)nc1.I.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is QWMUTSJSEPQKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6.HI/c1-21-19(23-8-7-15-3-2-4-17(20)11-15)25-13-16-5-6-18(24-12-16)26-10-9-22-14-26;/h2-6,9-12,14H,7-8,13H2,1H3,(H2,21,23,25);1H.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(3-chlorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 496.78 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111358263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).