2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C17H22ClIN4O — CID 111176633

IUPAC2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCc1cccnc1OC.I
InChIInChI=1S/C17H21ClN4O.HI/c1-3-19-17(21-11-13-6-4-8-15(18)10-13)22-12-14-7-5-9-20-16(14)23-2;/h4-10H,3,11-12H2,1-2H3,(H2,19,21,22);1H
InChIKeyIEHJYHJPRCLAOV-UHFFFAOYSA-N
MW460.75 g/mol
LogP3.62
Rot. Bonds6

About 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111176633) has the molecular formula C17H22ClIN4O and a molecular weight of 460.75 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111176633
Molecular FormulaC17H22ClIN4O
Molecular Weight460.75 g/mol
Exact Mass460.05
IUPAC Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCc1cccnc1OC.I
InChIInChI=1S/C17H21ClN4O.HI/c1-3-19-17(21-11-13-6-4-8-15(18)10-13)22-12-14-7-5-9-20-16(14)23-2;/h4-10H,3,11-12H2,1-2H3,(H2,19,21,22);1H
InChIKeyIEHJYHJPRCLAOV-UHFFFAOYSA-N
XLogP3.62
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.75
LogP ≤ 53.62
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

2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111131710
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111200277
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111854250
1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111243377
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900054
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111900055
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111176378
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111177046
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111200711
1-[(3-chlorophenyl)methyl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111176597
1-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111358229
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111176640

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111176633) is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cl)c1)NCc1cccnc1OC.I.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is IEHJYHJPRCLAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O.HI/c1-3-19-17(21-11-13-6-4-8-15(18)10-13)22-12-14-7-5-9-20-16(14)23-2;/h4-10H,3,11-12H2,1-2H3,(H2,19,21,22);1H.
What are the key properties of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 460.75 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111176633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).