2-(3-ethoxyspiro[3.3]heptan-1-yl)-1-(4-ethylphenyl)guanidine

C18H27N3O — CID 111819858

IUPAC2-(3-ethoxyspiro[3.3]heptan-1-yl)-1-(4-ethylphenyl)guanidine
SMILESCCOC1CC(/N=C(\N)Nc2ccc(CC)cc2)C12CCC2
InChIInChI=1S/C18H27N3O/c1-3-13-6-8-14(9-7-13)20-17(19)21-15-12-16(22-4-2)18(15)10-5-11-18/h6-9,15-16H,3-5,10-12H2,1-2H3,(H3,19,20,21)
InChIKeyDOOBRKFUIDEHSC-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.32
Rot. Bonds5

About 2-(3-ethoxyspiro[3.3]heptan-1-yl)-1-(4-ethylphenyl)guanidine

2-(3-ethoxyspiro[3.3]heptan-1-yl)-1-(4-ethylphenyl)guanidine (PubChem CID 111819858) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-(3-ethoxyspiro[3.3]heptan-1-yl)-1-(4-ethylphenyl)guanidine.

Molecular Properties

Compound Name2-(3-ethoxyspiro[3.3]heptan-1-yl)-1-(4-ethylphenyl)guanidine
PubChem CID111819858
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name2-(3-ethoxyspiro[3.3]heptan-1-yl)-1-(4-ethylphenyl)guanidine
SMILESCCOC1CC(/N=C(\N)Nc2ccc(CC)cc2)C12CCC2
InChIInChI=1S/C18H27N3O/c1-3-13-6-8-14(9-7-13)20-17(19)21-15-12-16(22-4-2)18(15)10-5-11-18/h6-9,15-16H,3-5,10-12H2,1-2H3,(H3,19,20,21)
InChIKeyDOOBRKFUIDEHSC-UHFFFAOYSA-N
XLogP3.32
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-dimethylphenyl)-2-(3-methoxyspiro[3.3]heptan-1-yl)guanidine
CID 122098951
2-(2,2-dimethylcyclopropyl)-1-(4-ethylphenyl)guanidine
CID 119120242
2-cyclobutyl-1-(4-ethylphenyl)guanidine
CID 119146745
1-(2,3-dihydro-1H-inden-5-yl)-2-(3-methoxyspiro[3.3]heptan-1-yl)guanidine
CID 122098926
1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109378029
1-(4-ethylphenyl)-2-(3-hydroxycyclobutyl)guanidine
CID 122098269
1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109394358
2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-(4-ethylphenyl)guanidine
CID 120666058
1-(4-ethylphenyl)-2-(2-methylcyclobutyl)guanidine
CID 120973983
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine
CID 111819896
1-(4-ethylphenyl)-2-(2-propylcyclopropyl)guanidine;hydroiodide
CID 111822782
1-(4-ethylphenyl)-2-(2-methylcyclobutyl)guanidine;hydroiodide
CID 120973982

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxyspiro[3.3]heptan-1-yl)-1-(4-ethylphenyl)guanidine?
The IUPAC name of 2-(3-ethoxyspiro[3.3]heptan-1-yl)-1-(4-ethylphenyl)guanidine (CID 111819858) is 2-(3-ethoxyspiro[3.3]heptan-1-yl)-1-(4-ethylphenyl)guanidine.
What is the SMILES notation for 2-(3-ethoxyspiro[3.3]heptan-1-yl)-1-(4-ethylphenyl)guanidine?
The canonical SMILES for 2-(3-ethoxyspiro[3.3]heptan-1-yl)-1-(4-ethylphenyl)guanidine is CCOC1CC(/N=C(\N)Nc2ccc(CC)cc2)C12CCC2.
What is the InChIKey of 2-(3-ethoxyspiro[3.3]heptan-1-yl)-1-(4-ethylphenyl)guanidine?
The InChIKey is DOOBRKFUIDEHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-3-13-6-8-14(9-7-13)20-17(19)21-15-12-16(22-4-2)18(15)10-5-11-18/h6-9,15-16H,3-5,10-12H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-(3-ethoxyspiro[3.3]heptan-1-yl)-1-(4-ethylphenyl)guanidine?
2-(3-ethoxyspiro[3.3]heptan-1-yl)-1-(4-ethylphenyl)guanidine has a molecular weight of 301.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxyspiro[3.3]heptan-1-yl)-1-(4-ethylphenyl)guanidine is sourced from PubChem (CID 111819858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).