1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine

C17H27N3O2 — CID 111756670

IUPAC1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
SMILESCCOC1CC(N/C(=N/C)NCCc2ccco2)C12CCC2
InChIInChI=1S/C17H27N3O2/c1-3-21-15-12-14(17(15)8-5-9-17)20-16(18-2)19-10-7-13-6-4-11-22-13/h4,6,11,14-15H,3,5,7-10,12H2,1-2H3,(H2,18,19,20)
InChIKeyNVJNACHRRFXTQT-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.33
Rot. Bonds6

About 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine

1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine (PubChem CID 111756670) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
PubChem CID111756670
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
SMILESCCOC1CC(N/C(=N/C)NCCc2ccco2)C12CCC2
InChIInChI=1S/C17H27N3O2/c1-3-21-15-12-14(17(15)8-5-9-17)20-16(18-2)19-10-7-13-6-4-11-22-13/h4,6,11,14-15H,3,5,7-10,12H2,1-2H3,(H2,18,19,20)
InChIKeyNVJNACHRRFXTQT-UHFFFAOYSA-N
XLogP2.33
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.33
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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
CID 111756562
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111756942
1-(3-ethoxyspiro[3.4]octan-1-yl)-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine
CID 119155597
1-cyclobutyl-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
CID 119154552
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]-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine
CID 119148733
1-cyclopentyl-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
CID 111756442
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine
CID 111756510
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine
CID 111756572
1-(2-cycloheptyloxyethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111576372
1-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109396788
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111756591

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine (CID 111756670) is 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine is CCOC1CC(N/C(=N/C)NCCc2ccco2)C12CCC2.
What is the InChIKey of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The InChIKey is NVJNACHRRFXTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-3-21-15-12-14(17(15)8-5-9-17)20-16(18-2)19-10-7-13-6-4-11-22-13/h4,6,11,14-15H,3,5,7-10,12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine has a molecular weight of 305.42 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111756670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).