1-(3-ethoxyspiro[3.4]octan-1-yl)-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine

C18H30N4O — CID 119155597

IUPAC1-(3-ethoxyspiro[3.4]octan-1-yl)-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine
SMILESCCOC1CC(N/C(=N/C)NCc2cccn2C)C12CCCC2
InChIInChI=1S/C18H30N4O/c1-4-23-16-12-15(18(16)9-5-6-10-18)21-17(19-2)20-13-14-8-7-11-22(14)3/h7-8,11,15-16H,4-6,9-10,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyCPELYGVDOBVHQL-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.43
Rot. Bonds5

About 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine

1-(3-ethoxyspiro[3.4]octan-1-yl)-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine (PubChem CID 119155597) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxyspiro[3.4]octan-1-yl)-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine
PubChem CID119155597
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name1-(3-ethoxyspiro[3.4]octan-1-yl)-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine
SMILESCCOC1CC(N/C(=N/C)NCc2cccn2C)C12CCCC2
InChIInChI=1S/C18H30N4O/c1-4-23-16-12-15(18(16)9-5-6-10-18)21-17(19-2)20-13-14-8-7-11-22(14)3/h7-8,11,15-16H,4-6,9-10,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyCPELYGVDOBVHQL-UHFFFAOYSA-N
XLogP2.43
TPSA50.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.43
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-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine
CID 111756510
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111756987
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine
CID 111756572
1-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111756715
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine;hydroiodide
CID 111756571
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 75512874
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111756670
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111756942
1-cyclohexyl-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine
CID 119140036
1-cyclobutyl-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
CID 119154552
3-ethoxy-2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]cyclobutan-1-amine
CID 113239738
1-cyclohexyl-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
CID 119140035

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine?
The IUPAC name of 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine (CID 119155597) is 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine?
The canonical SMILES for 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine is CCOC1CC(N/C(=N/C)NCc2cccn2C)C12CCCC2.
What is the InChIKey of 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine?
The InChIKey is CPELYGVDOBVHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-4-23-16-12-15(18(16)9-5-6-10-18)21-17(19-2)20-13-14-8-7-11-22(14)3/h7-8,11,15-16H,4-6,9-10,12-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine?
1-(3-ethoxyspiro[3.4]octan-1-yl)-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine has a molecular weight of 318.46 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine is sourced from PubChem (CID 119155597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).