1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C21H41N3O3 — CID 109390712

IUPAC1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCOC1)NC1CC(OCC)C1(CC)CC
InChIInChI=1S/C21H41N3O3/c1-5-21(6-2)18(14-19(21)27-8-4)24-20(22-7-3)23-11-9-12-25-15-17-10-13-26-16-17/h17-19H,5-16H2,1-4H3,(H2,22,23,24)
InChIKeyAPARITMMFDJKSS-UHFFFAOYSA-N
MW383.58 g/mol
LogP2.97
Rot. Bonds12

About 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine

1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 109390712) has the molecular formula C21H41N3O3 and a molecular weight of 383.58 g/mol. Its IUPAC name is 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID109390712
Molecular FormulaC21H41N3O3
Molecular Weight383.58 g/mol
Exact Mass383.31
IUPAC Name1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCOC1)NC1CC(OCC)C1(CC)CC
InChIInChI=1S/C21H41N3O3/c1-5-21(6-2)18(14-19(21)27-8-4)24-20(22-7-3)23-11-9-12-25-15-17-10-13-26-16-17/h17-19H,5-16H2,1-4H3,(H2,22,23,24)
InChIKeyAPARITMMFDJKSS-UHFFFAOYSA-N
XLogP2.97
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 52.97
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'}

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Related Compounds

1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 109390803
ethyl 4-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111775236
2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 109390659
1-ethyl-3-(5-methylhexan-2-yl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111773386
1-cyclopropyl-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642186
1-ethyl-3-hexyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645451
1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648150
1-ethyl-3-(5-methoxypentyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645976
1-cyclopentyl-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111771216
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[2-(ethylsulfonylamino)ethyl]guanidine
CID 109390558
1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645470
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 109390822

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 109390712) is 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine is CCN/C(=N\CCCOCC1CCOC1)NC1CC(OCC)C1(CC)CC.
What is the InChIKey of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is APARITMMFDJKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3O3/c1-5-21(6-2)18(14-19(21)27-8-4)24-20(22-7-3)23-11-9-12-25-15-17-10-13-26-16-17/h17-19H,5-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 383.58 g/mol, XLogP of 2.97, 12 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-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 109390712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).