2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine

C20H31N3OS — CID 109404339

IUPAC2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
SMILESC/N=C(\NCC(C)Cc1cccs1)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C20H31N3OS/c1-14(12-15-6-5-11-25-15)13-22-19(21-2)23-17-16-7-10-24-18(16)20(17)8-3-4-9-20/h5-6,11,14,16-18H,3-4,7-10,12-13H2,1-2H3,(H2,21,22,23)
InChIKeyOYNVMIHKZIUYOV-UHFFFAOYSA-N
MW361.56 g/mol
LogP3.44
Rot. Bonds5

About 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine

2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine (PubChem CID 109404339) has the molecular formula C20H31N3OS and a molecular weight of 361.56 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
PubChem CID109404339
Molecular FormulaC20H31N3OS
Molecular Weight361.56 g/mol
Exact Mass361.22
IUPAC Name2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
SMILESC/N=C(\NCC(C)Cc1cccs1)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C20H31N3OS/c1-14(12-15-6-5-11-25-15)13-22-19(21-2)23-17-16-7-10-24-18(16)20(17)8-3-4-9-20/h5-6,11,14,16-18H,3-4,7-10,12-13H2,1-2H3,(H2,21,22,23)
InChIKeyOYNVMIHKZIUYOV-UHFFFAOYSA-N
XLogP3.44
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 53.44
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

2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401040
2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109395820
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
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393614
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391356
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109406800
1-[(3-chlorophenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109401409
2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392544
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393597
1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-2-ylpropyl)guanidine
CID 109393374
1-[2-(furan-2-yl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109402691
2-methyl-1-(quinolin-4-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109406465

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The IUPAC name of 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine (CID 109404339) is 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine is C/N=C(\NCC(C)Cc1cccs1)NC1C2CCOC2C12CCCC2.
What is the InChIKey of 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The InChIKey is OYNVMIHKZIUYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3OS/c1-14(12-15-6-5-11-25-15)13-22-19(21-2)23-17-16-7-10-24-18(16)20(17)8-3-4-9-20/h5-6,11,14,16-18H,3-4,7-10,12-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine has a molecular weight of 361.56 g/mol, XLogP of 3.44, 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-methyl-3-thiophen-2-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine is sourced from PubChem (CID 109404339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).