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

C18H20ClIN6 — CID 111173985

IUPAC1-[(2-chlorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(-n2ccnc2)nc1)NCc1ccccc1Cl.I
InChIInChI=1S/C18H19ClN6.HI/c1-20-18(24-12-15-4-2-3-5-16(15)19)23-11-14-6-7-17(22-10-14)25-9-8-21-13-25;/h2-10,13H,11-12H2,1H3,(H2,20,23,24);1H
InChIKeyQFGJTCLDOKXPSP-UHFFFAOYSA-N
MW482.76 g/mol
LogP3.40
Rot. Bonds5

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

1-[(2-chlorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111173985) has the molecular formula C18H20ClIN6 and a molecular weight of 482.76 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111173985
Molecular FormulaC18H20ClIN6
Molecular Weight482.76 g/mol
Exact Mass482.05
IUPAC Name1-[(2-chlorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(-n2ccnc2)nc1)NCc1ccccc1Cl.I
InChIInChI=1S/C18H19ClN6.HI/c1-20-18(24-12-15-4-2-3-5-16(15)19)23-11-14-6-7-17(22-10-14)25-9-8-21-13-25;/h2-10,13H,11-12H2,1H3,(H2,20,23,24);1H
InChIKeyQFGJTCLDOKXPSP-UHFFFAOYSA-N
XLogP3.40
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.76
LogP ≤ 53.40
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-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851810
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216961
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111244562
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111323955
1-[2-(3-chlorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111358263
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178140
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418258
1-(3-hydroxy-2-phenylpropyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 109408704
1-[2-(4-fluorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111229870
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373235
1-(2-ethoxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111896198
1-[2-(diethylamino)-2-phenylethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine
CID 111011253

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide (CID 111173985) is 1-[(2-chlorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(-n2ccnc2)nc1)NCc1ccccc1Cl.I.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is QFGJTCLDOKXPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6.HI/c1-20-18(24-12-15-4-2-3-5-16(15)19)23-11-14-6-7-17(22-10-14)25-9-8-21-13-25;/h2-10,13H,11-12H2,1H3,(H2,20,23,24);1H.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
1-[(2-chlorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 482.76 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111173985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).