2-[(3,4-dimethoxyphenyl)methyl]-1-spiro[3.4]octan-3-ylguanidine

C18H27N3O2 — CID 120514402

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-spiro[3.4]octan-3-ylguanidine
SMILESCOc1ccc(C/N=C(\N)NC2CCC23CCCC3)cc1OC
InChIInChI=1S/C18H27N3O2/c1-22-14-6-5-13(11-15(14)23-2)12-20-17(19)21-16-7-10-18(16)8-3-4-9-18/h5-6,11,16H,3-4,7-10,12H2,1-2H3,(H3,19,20,21)
InChIKeyBATAOAIENGCFMQ-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.83
Rot. Bonds5

About 2-[(3,4-dimethoxyphenyl)methyl]-1-spiro[3.4]octan-3-ylguanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-spiro[3.4]octan-3-ylguanidine (PubChem CID 120514402) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-spiro[3.4]octan-3-ylguanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-spiro[3.4]octan-3-ylguanidine
PubChem CID120514402
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-spiro[3.4]octan-3-ylguanidine
SMILESCOc1ccc(C/N=C(\N)NC2CCC23CCCC3)cc1OC
InChIInChI=1S/C18H27N3O2/c1-22-14-6-5-13(11-15(14)23-2)12-20-17(19)21-16-7-10-18(16)8-3-4-9-18/h5-6,11,16H,3-4,7-10,12H2,1-2H3,(H3,19,20,21)
InChIKeyBATAOAIENGCFMQ-UHFFFAOYSA-N
XLogP2.83
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.83
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

2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine
CID 111751787
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine
CID 111819896
1-(3-butoxy-2,2-dimethylcyclobutyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111823225
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]guanidine
CID 110033199
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide
CID 111824549
1-(2-cyclopropylethyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111814647
1-cyclopropyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110916048
2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide
CID 111095617
2-[(4-cyano-3-methoxyphenyl)methyl]-1-cyclobutylguanidine
CID 122096183
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine
CID 111091586
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111024993
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 111823268

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-spiro[3.4]octan-3-ylguanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-spiro[3.4]octan-3-ylguanidine (CID 120514402) is 2-[(3,4-dimethoxyphenyl)methyl]-1-spiro[3.4]octan-3-ylguanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-spiro[3.4]octan-3-ylguanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-spiro[3.4]octan-3-ylguanidine is COc1ccc(C/N=C(\N)NC2CCC23CCCC3)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-spiro[3.4]octan-3-ylguanidine?
The InChIKey is BATAOAIENGCFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-22-14-6-5-13(11-15(14)23-2)12-20-17(19)21-16-7-10-18(16)8-3-4-9-18/h5-6,11,16H,3-4,7-10,12H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-spiro[3.4]octan-3-ylguanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-spiro[3.4]octan-3-ylguanidine has a molecular weight of 317.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-spiro[3.4]octan-3-ylguanidine is sourced from PubChem (CID 120514402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).