2-methyl-1-[2-(3-methylphenoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine

C21H31N3O2 — CID 109393614

IUPAC2-methyl-1-[2-(3-methylphenoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESC/N=C(\NCC(C)Oc1cccc(C)c1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C21H31N3O2/c1-14-6-4-7-16(12-14)26-15(2)13-23-20(22-3)24-18-17-8-11-25-19(17)21(18)9-5-10-21/h4,6-7,12,15,17-19H,5,8-11,13H2,1-3H3,(H2,22,23,24)
InChIKeyGPTUNKHSSRPWKZ-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.88
Rot. Bonds5

About 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine

2-methyl-1-[2-(3-methylphenoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (PubChem CID 109393614) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
PubChem CID109393614
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name2-methyl-1-[2-(3-methylphenoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESC/N=C(\NCC(C)Oc1cccc(C)c1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C21H31N3O2/c1-14-6-4-7-16(12-14)26-15(2)13-23-20(22-3)24-18-17-8-11-25-19(17)21(18)9-5-10-21/h4,6-7,12,15,17-19H,5,8-11,13H2,1-3H3,(H2,22,23,24)
InChIKeyGPTUNKHSSRPWKZ-UHFFFAOYSA-N
XLogP2.88
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.88
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'}

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Related Compounds

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-methyl-3-thiophen-2-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109404339
1-ethyl-2-[(3-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109396534
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-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392544
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111685135
1-[(3-chlorophenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109401409
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111501917
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-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401008
1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109395285

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (CID 109393614) is 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is C/N=C(\NCC(C)Oc1cccc(C)c1)NC1C2CCOC2C12CCC2.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The InChIKey is GPTUNKHSSRPWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-14-6-4-7-16(12-14)26-15(2)13-23-20(22-3)24-18-17-8-11-25-19(17)21(18)9-5-10-21/h4,6-7,12,15,17-19H,5,8-11,13H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine has a molecular weight of 357.50 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is sourced from PubChem (CID 109393614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).