1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine

C25H31N3O3 — CID 109392490

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESc1coc(CC/N=C(\NC2CCOc3ccccc32)NC2C3CCOC3C23CCC3)c1
InChIInChI=1S/C25H31N3O3/c1-2-7-21-18(6-1)20(10-16-30-21)27-24(26-13-8-17-5-3-14-29-17)28-22-19-9-15-31-23(19)25(22)11-4-12-25/h1-3,5-7,14,19-20,22-23H,4,8-13,15-16H2,(H2,26,27,28)
InChIKeyOTHDFGMOFLXEOQ-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.84
Rot. Bonds5

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (PubChem CID 109392490) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
PubChem CID109392490
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESc1coc(CC/N=C(\NC2CCOc3ccccc32)NC2C3CCOC3C23CCC3)c1
InChIInChI=1S/C25H31N3O3/c1-2-7-21-18(6-1)20(10-16-30-21)27-24(26-13-8-17-5-3-14-29-17)28-22-19-9-15-31-23(19)25(22)11-4-12-25/h1-3,5-7,14,19-20,22-23H,4,8-13,15-16H2,(H2,26,27,28)
InChIKeyOTHDFGMOFLXEOQ-UHFFFAOYSA-N
XLogP3.84
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.84
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'}

Analyze 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109392229
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-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111316039
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)guanidine
CID 110055180
1-(1-cyclopropylpiperidin-4-yl)-3-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110054127
1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392480
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)guanidine
CID 110054316
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111907501
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 110053953
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-fluorophenyl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine
CID 111906835
1-[2-(furan-2-yl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109402691
1-(1-butylpiperidin-4-yl)-3-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine
CID 110055312

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (CID 109392490) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is c1coc(CC/N=C(\NC2CCOc3ccccc32)NC2C3CCOC3C23CCC3)c1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The InChIKey is OTHDFGMOFLXEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-2-7-21-18(6-1)20(10-16-30-21)27-24(26-13-8-17-5-3-14-29-17)28-22-19-9-15-31-23(19)25(22)11-4-12-25/h1-3,5-7,14,19-20,22-23H,4,8-13,15-16H2,(H2,26,27,28).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine has a molecular weight of 421.54 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is sourced from PubChem (CID 109392490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).