2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide

C22H32IN3O2 — CID 109403643

IUPAC2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N\C)NC1C2CCOC2C12CCCC2.I
InChIInChI=1S/C22H31N3O2.HI/c1-3-13-26-18-9-5-4-8-16(18)15-24-21(23-2)25-19-17-10-14-27-20(17)22(19)11-6-7-12-22;/h3-5,8-9,17,19-20H,1,6-7,10-15H2,2H3,(H2,23,24,25);1H
InChIKeyKWWNEWNUGSEFFM-UHFFFAOYSA-N
MW497.42 g/mol
LogP3.88
Rot. Bonds6

About 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide

2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide (PubChem CID 109403643) has the molecular formula C22H32IN3O2 and a molecular weight of 497.42 g/mol. Its IUPAC name is 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
PubChem CID109403643
Molecular FormulaC22H32IN3O2
Molecular Weight497.42 g/mol
Exact Mass497.15
IUPAC Name2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N\C)NC1C2CCOC2C12CCCC2.I
InChIInChI=1S/C22H31N3O2.HI/c1-3-13-26-18-9-5-4-8-16(18)15-24-21(23-2)25-19-17-10-14-27-20(17)22(19)11-6-7-12-22;/h3-5,8-9,17,19-20H,1,6-7,10-15H2,2H3,(H2,23,24,25);1H
InChIKeyKWWNEWNUGSEFFM-UHFFFAOYSA-N
XLogP3.88
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392544
2-methyl-1-(quinolin-4-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109406465
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392736
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109396435
2-methyl-1-prop-2-enyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391262
1-[(3-chlorophenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109401409
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-phenylmethoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393777
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393597
1-[2-(furan-2-yl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109402691
1-butyl-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401258

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide (CID 109403643) is 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide is C=CCOc1ccccc1CN/C(=N\C)NC1C2CCOC2C12CCCC2.I.
What is the InChIKey of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?
The InChIKey is KWWNEWNUGSEFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2.HI/c1-3-13-26-18-9-5-4-8-16(18)15-24-21(23-2)25-19-17-10-14-27-20(17)22(19)11-6-7-12-22;/h3-5,8-9,17,19-20H,1,6-7,10-15H2,2H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide has a molecular weight of 497.42 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide is sourced from PubChem (CID 109403643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).