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

C23H35N3O3 — CID 110051980

IUPAC1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
SMILESc1coc(CCN/C(=N\CC2CCCCO2)NC2C3CCOC3C23CCCC3)c1
InChIInChI=1S/C23H35N3O3/c1-4-13-28-18(6-1)16-25-22(24-12-8-17-7-5-14-27-17)26-20-19-9-15-29-21(19)23(20)10-2-3-11-23/h5,7,14,18-21H,1-4,6,8-13,15-16H2,(H2,24,25,26)
InChIKeyAWBAVESAZXFLSE-UHFFFAOYSA-N
MW401.55 g/mol
LogP3.27
Rot. Bonds6

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

1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine (PubChem CID 110051980) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
PubChem CID110051980
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
SMILESc1coc(CCN/C(=N\CC2CCCCO2)NC2C3CCOC3C23CCCC3)c1
InChIInChI=1S/C23H35N3O3/c1-4-13-28-18(6-1)16-25-22(24-12-8-17-7-5-14-27-17)26-20-19-9-15-29-21(19)23(20)10-2-3-11-23/h5,7,14,18-21H,1-4,6,8-13,15-16H2,(H2,24,25,26)
InChIKeyAWBAVESAZXFLSE-UHFFFAOYSA-N
XLogP3.27
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.27
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

1-[2-(furan-2-yl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109402691
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 110050529
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 111842135
1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392480
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109392509
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109402692
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651671
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111751463
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(thian-3-yl)guanidine;hydroiodide
CID 110056783
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111355047
1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110050991
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 110053534

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine (CID 110051980) is 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine is c1coc(CCN/C(=N\CC2CCCCO2)NC2C3CCOC3C23CCCC3)c1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The InChIKey is AWBAVESAZXFLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-4-13-28-18(6-1)16-25-22(24-12-8-17-7-5-14-27-17)26-20-19-9-15-29-21(19)23(20)10-2-3-11-23/h5,7,14,18-21H,1-4,6,8-13,15-16H2,(H2,24,25,26).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine has a molecular weight of 401.55 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine is sourced from PubChem (CID 110051980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).