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

C21H42IN3O3 — CID 109390803

IUPAC1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC1CCOCC1)NC1CC(OCC)C1(CC)CC.I
InChIInChI=1S/C21H41N3O3.HI/c1-5-21(6-2)18(16-19(21)26-8-4)24-20(22-7-3)23-12-9-13-27-17-10-14-25-15-11-17;/h17-19H,5-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyLPOUMSWMQIZFSE-UHFFFAOYSA-N
MW511.49 g/mol
LogP3.73
Rot. Bonds11

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

1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide (PubChem CID 109390803) has the molecular formula C21H42IN3O3 and a molecular weight of 511.49 g/mol. Its IUPAC name is 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
PubChem CID109390803
Molecular FormulaC21H42IN3O3
Molecular Weight511.49 g/mol
Exact Mass511.23
IUPAC Name1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC1CCOCC1)NC1CC(OCC)C1(CC)CC.I
InChIInChI=1S/C21H41N3O3.HI/c1-5-21(6-2)18(16-19(21)26-8-4)24-20(22-7-3)23-12-9-13-27-17-10-14-25-15-11-17;/h17-19H,5-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyLPOUMSWMQIZFSE-UHFFFAOYSA-N
XLogP3.73
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 53.73
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'}

Analyze 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 109390712
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[2-(ethylsulfonylamino)ethyl]guanidine
CID 109390558
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 109390822
2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 109390574
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667359
2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 109390659
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 109390897
1-cyclopentyl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine
CID 110990933
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111771371
N-ethyl-N'-[3-(oxan-4-yloxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111770641
tert-butyl N-[3-[[ethylamino-[3-(oxan-4-yloxy)propylamino]methylidene]amino]propyl]carbamate
CID 111667758
4-[[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 109390559

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide (CID 109390803) is 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOC1CCOCC1)NC1CC(OCC)C1(CC)CC.I.
What is the InChIKey of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
The InChIKey is LPOUMSWMQIZFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3O3.HI/c1-5-21(6-2)18(16-19(21)26-8-4)24-20(22-7-3)23-12-9-13-27-17-10-14-25-15-11-17;/h17-19H,5-16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide has a molecular weight of 511.49 g/mol, XLogP of 3.73, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109390803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).