2-ethyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine

C24H37N5O — CID 109405029

IUPAC2-ethyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
SMILESCC/N=C(\NC1CCN(Cc2ccccn2)CC1)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C24H37N5O/c1-2-25-23(28-21-20-10-16-30-22(20)24(21)11-4-5-12-24)27-18-8-14-29(15-9-18)17-19-7-3-6-13-26-19/h3,6-7,13,18,20-22H,2,4-5,8-12,14-17H2,1H3,(H2,25,27,28)
InChIKeyQZIZEISCRINDSC-UHFFFAOYSA-N
MW411.59 g/mol
LogP2.95
Rot. Bonds5

About 2-ethyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine

2-ethyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine (PubChem CID 109405029) has the molecular formula C24H37N5O and a molecular weight of 411.59 g/mol. Its IUPAC name is 2-ethyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine.

Molecular Properties

Compound Name2-ethyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
PubChem CID109405029
Molecular FormulaC24H37N5O
Molecular Weight411.59 g/mol
Exact Mass411.30
IUPAC Name2-ethyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
SMILESCC/N=C(\NC1CCN(Cc2ccccn2)CC1)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C24H37N5O/c1-2-25-23(28-21-20-10-16-30-22(20)24(21)11-4-5-12-24)27-18-8-14-29(15-9-18)17-19-7-3-6-13-26-19/h3,6-7,13,18,20-22H,2,4-5,8-12,14-17H2,1H3,(H2,25,27,28)
InChIKeyQZIZEISCRINDSC-UHFFFAOYSA-N
XLogP2.95
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 52.95
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'}

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Related Compounds

2-[4-[(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
CID 109405128
2-ethyl-1-[1-(3-fluorophenyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109405425
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393998
1-(1-cyclopentylpyrrolidin-3-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109405640
1-cyclobutyl-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 119153797
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109395235
N-methyl-2-[4-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]acetamide;hydroiodide
CID 109405126
2-ethyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 109393942
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109459267
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)guanidine
CID 119162104
2-methyl-1-(1-phenylpiperidin-3-yl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109395427
2-ethyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 109401228

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The IUPAC name of 2-ethyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine (CID 109405029) is 2-ethyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine.
What is the SMILES notation for 2-ethyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The canonical SMILES for 2-ethyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine is CC/N=C(\NC1CCN(Cc2ccccn2)CC1)NC1C2CCOC2C12CCCC2.
What is the InChIKey of 2-ethyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The InChIKey is QZIZEISCRINDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O/c1-2-25-23(28-21-20-10-16-30-22(20)24(21)11-4-5-12-24)27-18-8-14-29(15-9-18)17-19-7-3-6-13-26-19/h3,6-7,13,18,20-22H,2,4-5,8-12,14-17H2,1H3,(H2,25,27,28).
What are the key properties of 2-ethyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
2-ethyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine has a molecular weight of 411.59 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine is sourced from PubChem (CID 109405029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).