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

C18H38IN3O2 — CID 111988326

IUPAC1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)CC)NCCCOCC1CCOCC1.I
InChIInChI=1S/C18H37N3O2.HI/c1-4-16(5-2)14-21-18(19-6-3)20-10-7-11-23-15-17-8-12-22-13-9-17;/h16-17H,4-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyUIQIEFZFGCRIFW-UHFFFAOYSA-N
MW455.43 g/mol
LogP3.43
Rot. Bonds11

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

1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111988326) has the molecular formula C18H38IN3O2 and a molecular weight of 455.43 g/mol. Its IUPAC name is 1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111988326
Molecular FormulaC18H38IN3O2
Molecular Weight455.43 g/mol
Exact Mass455.20
IUPAC Name1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)CC)NCCCOCC1CCOCC1.I
InChIInChI=1S/C18H37N3O2.HI/c1-4-16(5-2)14-21-18(19-6-3)20-10-7-11-23-15-17-8-12-22-13-9-17;/h16-17H,4-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyUIQIEFZFGCRIFW-UHFFFAOYSA-N
XLogP3.43
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 53.43
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-yloxy)propyl]guanidine;hydroiodide
CID 111988720
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111986737
2-[2-(dimethylamino)-3-ethylpentyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646748
ethyl 4-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]butanoate
CID 111644660
1-ethyl-3-(2-methoxyethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643487
2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644998
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111642556
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111988330
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643073
1-(2-butoxyethyl)-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643791
2-(2-anilino-3-methylbutyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643396
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111986738

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111988326) is 1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(CC)CC)NCCCOCC1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is UIQIEFZFGCRIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O2.HI/c1-4-16(5-2)14-21-18(19-6-3)20-10-7-11-23-15-17-8-12-22-13-9-17;/h16-17H,4-15H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 455.43 g/mol, XLogP of 3.43, 11 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-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111988326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).