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

C22H34N4O2S — CID 109395820

IUPAC2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESC/N=C(\NCC(c1cccs1)N1CCOC(C)C1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C22H34N4O2S/c1-15-14-26(9-11-27-15)17(18-5-3-12-29-18)13-24-21(23-2)25-19-16-6-10-28-20(16)22(19)7-4-8-22/h3,5,12,15-17,19-20H,4,6-11,13-14H2,1-2H3,(H2,23,24,25)
InChIKeyJSKKYKMSKCSKMW-UHFFFAOYSA-N
MW418.61 g/mol
LogP2.63
Rot. Bonds5

About 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

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 (PubChem CID 109395820) has the molecular formula C22H34N4O2S and a molecular weight of 418.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
PubChem CID109395820
Molecular FormulaC22H34N4O2S
Molecular Weight418.61 g/mol
Exact Mass418.24
IUPAC Name2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESC/N=C(\NCC(c1cccs1)N1CCOC(C)C1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C22H34N4O2S/c1-15-14-26(9-11-27-15)17(18-5-3-12-29-18)13-24-21(23-2)25-19-16-6-10-28-20(16)22(19)7-4-8-22/h3,5,12,15-17,19-20H,4,6-11,13-14H2,1-2H3,(H2,23,24,25)
InChIKeyJSKKYKMSKCSKMW-UHFFFAOYSA-N
XLogP2.63
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 52.63
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'}

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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
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-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111966061
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-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392310
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-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-(2-methylsulfanylethyl)guanidine
CID 111966339
1-(3-methoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine
CID 111965941
1-(3-ethoxypropyl)-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111966172
2-methyl-1-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111966428
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine
CID 111966191
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine
CID 111997263

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C(\NCC(c1cccs1)N1CCOC(C)C1)NC1C2CCOC2C12CCC2.
What is the InChIKey of 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?
The InChIKey is JSKKYKMSKCSKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2S/c1-15-14-26(9-11-27-15)17(18-5-3-12-29-18)13-24-21(23-2)25-19-16-6-10-28-20(16)22(19)7-4-8-22/h3,5,12,15-17,19-20H,4,6-11,13-14H2,1-2H3,(H2,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 418.61 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 109395820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).