1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C18H38IN3O4 — CID 111408966

IUPAC1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCCO1)NCCCCOCCOC.I
InChIInChI=1S/C18H37N3O4.HI/c1-3-19-18(20-9-4-5-11-23-15-14-22-2)21-10-7-12-24-16-17-8-6-13-25-17;/h17H,3-16H2,1-2H3,(H2,19,20,21);1H
InChIKeyFNFQRHNFDVNPFW-UHFFFAOYSA-N
MW487.42 g/mol
LogP2.19
Rot. Bonds15

About 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111408966) has the molecular formula C18H38IN3O4 and a molecular weight of 487.42 g/mol. Its IUPAC name is 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111408966
Molecular FormulaC18H38IN3O4
Molecular Weight487.42 g/mol
Exact Mass487.19
IUPAC Name1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCCO1)NCCCCOCCOC.I
InChIInChI=1S/C18H37N3O4.HI/c1-3-19-18(20-9-4-5-11-23-15-14-22-2)21-10-7-12-24-16-17-8-6-13-25-17;/h17H,3-16H2,1-2H3,(H2,19,20,21);1H
InChIKeyFNFQRHNFDVNPFW-UHFFFAOYSA-N
XLogP2.19
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111161880
1-(3-ethoxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111222112
1-(2-ethoxyethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407644
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408958
1-ethyl-3-(4-methylpentyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408774
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111604611
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111642556
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643464
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111786839
1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111768913
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111409332
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111409361

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111408966) is 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCCO1)NCCCCOCCOC.I.
What is the InChIKey of 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is FNFQRHNFDVNPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O4.HI/c1-3-19-18(20-9-4-5-11-23-15-14-22-2)21-10-7-12-24-16-17-8-6-13-25-17;/h17H,3-16H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 487.42 g/mol, XLogP of 2.19, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111408966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).