1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide

C20H30IN3O3 — CID 109396435

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)cc1OC)NC1C2CCOC2C12CCC2.I
InChIInChI=1S/C20H29N3O3.HI/c1-21-19(22-12-13-5-6-14(24-2)11-16(13)25-3)23-17-15-7-10-26-18(15)20(17)8-4-9-20;/h5-6,11,15,17-18H,4,7-10,12H2,1-3H3,(H2,21,22,23);1H
InChIKeyLLAHSHSXRXEPGD-UHFFFAOYSA-N
MW487.38 g/mol
LogP2.94
Rot. Bonds5

About 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide

1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide (PubChem CID 109396435) has the molecular formula C20H30IN3O3 and a molecular weight of 487.38 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
PubChem CID109396435
Molecular FormulaC20H30IN3O3
Molecular Weight487.38 g/mol
Exact Mass487.13
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)cc1OC)NC1C2CCOC2C12CCC2.I
InChIInChI=1S/C20H29N3O3.HI/c1-21-19(22-12-13-5-6-14(24-2)11-16(13)25-3)23-17-15-7-10-26-18(15)20(17)8-4-9-20;/h5-6,11,15,17-18H,4,7-10,12H2,1-3H3,(H2,21,22,23);1H
InChIKeyLLAHSHSXRXEPGD-UHFFFAOYSA-N
XLogP2.94
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393862
2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392544
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
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393597
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109403643
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109403012
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-[3-(4-methoxyphenyl)butyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393444
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109403644
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392736
2-methyl-1-(quinolin-4-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109406465
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392310

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide (CID 109396435) is 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide is C/N=C(\NCc1ccc(OC)cc1OC)NC1C2CCOC2C12CCC2.I.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?
The InChIKey is LLAHSHSXRXEPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3.HI/c1-21-19(22-12-13-5-6-14(24-2)11-16(13)25-3)23-17-15-7-10-26-18(15)20(17)8-4-9-20;/h5-6,11,15,17-18H,4,7-10,12H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide has a molecular weight of 487.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide is sourced from PubChem (CID 109396435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).