2-ethyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide

C22H34IN3O4 — CID 109401228

IUPAC2-ethyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESCC/N=C(\Nc1cc(OC)c(OC)c(OC)c1)NC1C2CCOC2C12CCCC2.I
InChIInChI=1S/C22H33N3O4.HI/c1-5-23-21(24-14-12-16(26-2)18(28-4)17(13-14)27-3)25-19-15-8-11-29-20(15)22(19)9-6-7-10-22;/h12-13,15,19-20H,5-11H2,1-4H3,(H2,23,24,25);1H
InChIKeyLTWBUEQEWFKDMG-UHFFFAOYSA-N
MW531.44 g/mol
LogP4.06
Rot. Bonds6

About 2-ethyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide

2-ethyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (PubChem CID 109401228) has the molecular formula C22H34IN3O4 and a molecular weight of 531.44 g/mol. Its IUPAC name is 2-ethyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-ethyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
PubChem CID109401228
Molecular FormulaC22H34IN3O4
Molecular Weight531.44 g/mol
Exact Mass531.16
IUPAC Name2-ethyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESCC/N=C(\Nc1cc(OC)c(OC)c(OC)c1)NC1C2CCOC2C12CCCC2.I
InChIInChI=1S/C22H33N3O4.HI/c1-5-23-21(24-14-12-16(26-2)18(28-4)17(13-14)27-3)25-19-15-8-11-29-20(15)22(19)9-6-7-10-22;/h12-13,15,19-20H,5-11H2,1-4H3,(H2,23,24,25);1H
InChIKeyLTWBUEQEWFKDMG-UHFFFAOYSA-N
XLogP4.06
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.44
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-ethyl-1-propan-2-yl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401100
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109407392
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109401571
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401642
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109403825
2-ethyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 109393942
1-(1-cyclopropylpiperidin-4-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393904
2-[4-[(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
CID 109405128
1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393254
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109396435
1-(1-cyclopentylpyrrolidin-3-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109405640
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393597

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-ethyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (CID 109401228) is 2-ethyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-ethyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-ethyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is CC/N=C(\Nc1cc(OC)c(OC)c(OC)c1)NC1C2CCOC2C12CCCC2.I.
What is the InChIKey of 2-ethyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is LTWBUEQEWFKDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4.HI/c1-5-23-21(24-14-12-16(26-2)18(28-4)17(13-14)27-3)25-19-15-8-11-29-20(15)22(19)9-6-7-10-22;/h12-13,15,19-20H,5-11H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 2-ethyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
2-ethyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 531.44 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 109401228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).