1-(3-butoxypropyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide

C16H29IN4O2 — CID 111240246

IUPAC1-(3-butoxypropyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1cccc(OC)n1.I
InChIInChI=1S/C16H28N4O2.HI/c1-4-5-11-22-12-7-10-18-16(17-2)19-13-14-8-6-9-15(20-14)21-3;/h6,8-9H,4-5,7,10-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyYYOXYDXPMBWNEM-UHFFFAOYSA-N
MW436.34 g/mol
LogP2.58
Rot. Bonds10

About 1-(3-butoxypropyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide

1-(3-butoxypropyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111240246) has the molecular formula C16H29IN4O2 and a molecular weight of 436.34 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111240246
Molecular FormulaC16H29IN4O2
Molecular Weight436.34 g/mol
Exact Mass436.13
IUPAC Name1-(3-butoxypropyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1cccc(OC)n1.I
InChIInChI=1S/C16H28N4O2.HI/c1-4-5-11-22-12-7-10-18-16(17-2)19-13-14-8-6-9-15(20-14)21-3;/h6,8-9H,4-5,7,10-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyYYOXYDXPMBWNEM-UHFFFAOYSA-N
XLogP2.58
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-butoxypropyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine
CID 111240247
1-hexyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine
CID 111162173
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227678
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 110926170
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345994
1-[(6-methoxy-2-pyridinyl)methyl]-2,3-dimethylguanidine
CID 110916980
1-(3-butoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111240924
1-[2-(2-methoxyphenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111340690
1-[2-(4-chlorophenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111197035
1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111238792
1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111223374
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111534050

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide (CID 111240246) is 1-(3-butoxypropyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide is CCCCOCCCN/C(=N\C)NCc1cccc(OC)n1.I.
What is the InChIKey of 1-(3-butoxypropyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is YYOXYDXPMBWNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2.HI/c1-4-5-11-22-12-7-10-18-16(17-2)19-13-14-8-6-9-15(20-14)21-3;/h6,8-9H,4-5,7,10-13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-(3-butoxypropyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
1-(3-butoxypropyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 436.34 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111240246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).