1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide

C17H36IN3O2 — CID 111988720

IUPAC1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)CC)NCCCOC1CCOCC1.I
InChIInChI=1S/C17H35N3O2.HI/c1-4-15(5-2)14-20-17(18-6-3)19-10-7-11-22-16-8-12-21-13-9-16;/h15-16H,4-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyQTJJUJYAUIXVLF-UHFFFAOYSA-N
MW441.40 g/mol
LogP3.18
Rot. Bonds10

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

1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide (PubChem CID 111988720) has the molecular formula C17H36IN3O2 and a molecular weight of 441.40 g/mol. Its IUPAC name is 1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
PubChem CID111988720
Molecular FormulaC17H36IN3O2
Molecular Weight441.40 g/mol
Exact Mass441.19
IUPAC Name1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)CC)NCCCOC1CCOCC1.I
InChIInChI=1S/C17H35N3O2.HI/c1-4-15(5-2)14-20-17(18-6-3)19-10-7-11-22-16-8-12-21-13-9-16;/h15-16H,4-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyQTJJUJYAUIXVLF-UHFFFAOYSA-N
XLogP3.18
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.18
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-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111988326
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667553
1-(3-cyclopentyloxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180802
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 109495620
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667359
N-tert-butyl-2-[[ethylamino-[3-(oxan-4-yloxy)propylamino]methylidene]amino]acetamide
CID 111667194
tert-butyl N-[3-[[ethylamino-[3-(oxan-4-yloxy)propylamino]methylidene]amino]propyl]carbamate
CID 111667758
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667723
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667681
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667677
1-(3-butoxypropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667745
1-(4-ethoxybutyl)-3-ethyl-2-(2-ethylbutyl)guanidine
CID 111891337

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide (CID 111988720) is 1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(CC)CC)NCCCOC1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
The InChIKey is QTJJUJYAUIXVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2.HI/c1-4-15(5-2)14-20-17(18-6-3)19-10-7-11-22-16-8-12-21-13-9-16;/h15-16H,4-14H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide has a molecular weight of 441.40 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111988720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).