1-(3-butoxypropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide

C17H36IN3O3 — CID 111667745

IUPAC1-(3-butoxypropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCCCOC1CCOCC1.I
InChIInChI=1S/C17H35N3O3.HI/c1-3-4-11-21-12-5-9-19-17(18-2)20-10-6-13-23-16-7-14-22-15-8-16;/h16H,3-15H2,1-2H3,(H2,18,19,20);1H
InChIKeyCQWOCGXARGLSDJ-UHFFFAOYSA-N
MW457.40 g/mol
LogP2.56
Rot. Bonds12

About 1-(3-butoxypropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide

1-(3-butoxypropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide (PubChem CID 111667745) has the molecular formula C17H36IN3O3 and a molecular weight of 457.40 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
PubChem CID111667745
Molecular FormulaC17H36IN3O3
Molecular Weight457.40 g/mol
Exact Mass457.18
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCCCOC1CCOCC1.I
InChIInChI=1S/C17H35N3O3.HI/c1-3-4-11-21-12-5-9-19-17(18-2)20-10-6-13-23-16-7-14-22-15-8-16;/h16H,3-15H2,1-2H3,(H2,18,19,20);1H
InChIKeyCQWOCGXARGLSDJ-UHFFFAOYSA-N
XLogP2.56
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 52.56
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

2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-prop-2-enylguanidine
CID 111667444
1-(2-butoxyethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644024
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 109470983
1-cyclopentyl-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111771266
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667466
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667249
2-methyl-1-[(4-methylphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667350
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667418
1-(3,3-diphenylpropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667718
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 109464993
1-(3-butoxypropyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513175

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide (CID 111667745) is 1-(3-butoxypropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide is CCCCOCCCN/C(=N\C)NCCCOC1CCOCC1.I.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
The InChIKey is CQWOCGXARGLSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O3.HI/c1-3-4-11-21-12-5-9-19-17(18-2)20-10-6-13-23-16-7-14-22-15-8-16;/h16H,3-15H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
1-(3-butoxypropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide has a molecular weight of 457.40 g/mol, XLogP of 2.56, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111667745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).