1-benzyl-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C18H25IN4O — CID 110952639

IUPAC1-benzyl-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ncccc1CN/C(=N/C)NCc1ccccc1.I
InChIInChI=1S/C18H24N4O.HI/c1-3-12-23-17-16(10-7-11-20-17)14-22-18(19-2)21-13-15-8-5-4-6-9-15;/h4-11H,3,12-14H2,1-2H3,(H2,19,21,22);1H
InChIKeyGDDJPFUWEQNZCJ-UHFFFAOYSA-N
MW440.33 g/mol
LogP3.35
Rot. Bonds7

About 1-benzyl-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-benzyl-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 110952639) has the molecular formula C18H25IN4O and a molecular weight of 440.33 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID110952639
Molecular FormulaC18H25IN4O
Molecular Weight440.33 g/mol
Exact Mass440.11
IUPAC Name1-benzyl-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ncccc1CN/C(=N/C)NCc1ccccc1.I
InChIInChI=1S/C18H24N4O.HI/c1-3-12-23-17-16(10-7-11-20-17)14-22-18(19-2)21-13-15-8-5-4-6-9-15;/h4-11H,3,12-14H2,1-2H3,(H2,19,21,22);1H
InChIKeyGDDJPFUWEQNZCJ-UHFFFAOYSA-N
XLogP3.35
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 53.35
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-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 110952764
2-methyl-1-[(2-propoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968263
2-methyl-1-[(3-methylphenyl)methyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111900879
2-methyl-1-propan-2-yl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111125546
2-methyl-1-[(2-propoxy-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472870
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111957670
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111853940
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968267
2-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111245303
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111611373
1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine
CID 111150836
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109430278

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-benzyl-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 110952639) is 1-benzyl-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCCOc1ncccc1CN/C(=N/C)NCc1ccccc1.I.
What is the InChIKey of 1-benzyl-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is GDDJPFUWEQNZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O.HI/c1-3-12-23-17-16(10-7-11-20-17)14-22-18(19-2)21-13-15-8-5-4-6-9-15;/h4-11H,3,12-14H2,1-2H3,(H2,19,21,22);1H.
What are the key properties of 1-benzyl-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
1-benzyl-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 440.33 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110952639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).