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

C18H38IN3O3 — CID 111643791

IUPAC1-(2-butoxyethyl)-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCCCOCCN/C(=N/CCCOCC1CCOCC1)NCC.I
InChIInChI=1S/C18H37N3O3.HI/c1-3-5-11-22-15-10-21-18(19-4-2)20-9-6-12-24-16-17-7-13-23-14-8-17;/h17H,3-16H2,1-2H3,(H2,19,20,21);1H
InChIKeyNYQBUWKQOWNSTK-UHFFFAOYSA-N
MW471.42 g/mol
LogP2.81
Rot. Bonds13

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

1-(2-butoxyethyl)-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111643791) has the molecular formula C18H38IN3O3 and a molecular weight of 471.42 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-butoxyethyl)-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111643791
Molecular FormulaC18H38IN3O3
Molecular Weight471.42 g/mol
Exact Mass471.20
IUPAC Name1-(2-butoxyethyl)-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCCCOCCN/C(=N/CCCOCC1CCOCC1)NCC.I
InChIInChI=1S/C18H37N3O3.HI/c1-3-5-11-22-15-10-21-18(19-4-2)20-9-6-12-24-16-17-7-13-23-14-8-17;/h17H,3-16H2,1-2H3,(H2,19,20,21);1H
InChIKeyNYQBUWKQOWNSTK-UHFFFAOYSA-N
XLogP2.81
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.42
LogP ≤ 52.81
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-(2-butoxyethyl)-2-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111392052
1-ethyl-3-(2-methoxyethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643487
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644592
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643464
1-ethyl-3-hexyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645451
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111988330
1-ethyl-3-(2-methylsulfonylethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642653
N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111643509
1-ethyl-3-(5-methoxypentyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642674
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643071
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644681
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111642556

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-butoxyethyl)-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111643791) is 1-(2-butoxyethyl)-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-butoxyethyl)-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-butoxyethyl)-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCCCOCCN/C(=N/CCCOCC1CCOCC1)NCC.I.
What is the InChIKey of 1-(2-butoxyethyl)-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is NYQBUWKQOWNSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O3.HI/c1-3-5-11-22-15-10-21-18(19-4-2)20-9-6-12-24-16-17-7-13-23-14-8-17;/h17H,3-16H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-(2-butoxyethyl)-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
1-(2-butoxyethyl)-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 471.42 g/mol, XLogP of 2.81, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111643791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).