1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide

C16H20ClIN4O — CID 111834838

IUPAC1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1cccnc1)NCc1ccc(Cl)cc1.I
InChIInChI=1S/C16H19ClN4O.HI/c1-18-16(21-11-13-4-6-14(17)7-5-13)20-9-10-22-15-3-2-8-19-12-15;/h2-8,12H,9-11H2,1H3,(H2,18,20,21);1H
InChIKeyFWPVUAFNYPGKGV-UHFFFAOYSA-N
MW446.72 g/mol
LogP3.10
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide

1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide (PubChem CID 111834838) has the molecular formula C16H20ClIN4O and a molecular weight of 446.72 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
PubChem CID111834838
Molecular FormulaC16H20ClIN4O
Molecular Weight446.72 g/mol
Exact Mass446.04
IUPAC Name1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1cccnc1)NCc1ccc(Cl)cc1.I
InChIInChI=1S/C16H19ClN4O.HI/c1-18-16(21-11-13-4-6-14(17)7-5-13)20-9-10-22-15-3-2-8-19-12-15;/h2-8,12H,9-11H2,1H3,(H2,18,20,21);1H
InChIKeyFWPVUAFNYPGKGV-UHFFFAOYSA-N
XLogP3.10
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.72
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111546323
2-methyl-1-(2-phenoxyethyl)-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111834188
1,2-dimethyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 75494136
1-hexyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111835312
1-cyclopropyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111335956
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939795
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111840193
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111839776
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111983111
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111980936
1-[(4-cyanophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004724
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 111846945

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide (CID 111834838) is 1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide is C/N=C(\NCCOc1cccnc1)NCc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
The InChIKey is FWPVUAFNYPGKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O.HI/c1-18-16(21-11-13-4-6-14(17)7-5-13)20-9-10-22-15-3-2-8-19-12-15;/h2-8,12H,9-11H2,1H3,(H2,18,20,21);1H.
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide has a molecular weight of 446.72 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111834838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).