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

C17H25N3O2 — CID 120514400

IUPAC1-(3,4-dimethoxyphenyl)-2-spiro[3.4]octan-3-ylguanidine
SMILESCOc1ccc(N/C(N)=N/C2CCC23CCCC3)cc1OC
InChIInChI=1S/C17H25N3O2/c1-21-13-6-5-12(11-14(13)22-2)19-16(18)20-15-7-10-17(15)8-3-4-9-17/h5-6,11,15H,3-4,7-10H2,1-2H3,(H3,18,19,20)
InChIKeyDYBKYLVYYGNHFP-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.15
Rot. Bonds4

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

1-(3,4-dimethoxyphenyl)-2-spiro[3.4]octan-3-ylguanidine (PubChem CID 120514400) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-spiro[3.4]octan-3-ylguanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-spiro[3.4]octan-3-ylguanidine
PubChem CID120514400
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-(3,4-dimethoxyphenyl)-2-spiro[3.4]octan-3-ylguanidine
SMILESCOc1ccc(N/C(N)=N/C2CCC23CCCC3)cc1OC
InChIInChI=1S/C17H25N3O2/c1-21-13-6-5-12(11-14(13)22-2)19-16(18)20-15-7-10-17(15)8-3-4-9-17/h5-6,11,15H,3-4,7-10H2,1-2H3,(H3,18,19,20)
InChIKeyDYBKYLVYYGNHFP-UHFFFAOYSA-N
XLogP3.15
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.15
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-dimethylphenyl)-2-spiro[3.4]octan-3-ylguanidine
CID 120514390
2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine
CID 119146747
1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide
CID 120514305
1-(3-methylphenyl)-2-spiro[3.4]octan-3-ylguanidine
CID 120514416
2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 119146746
1-(3,4-dimethoxyphenyl)-2-(2-methylcyclopropyl)guanidine
CID 111069220
1-(3-chloro-4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
CID 122125992
1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111078463
1-(3,4-dimethoxyphenyl)-2-methylguanidine
CID 62381082
2-(cyclooctylmethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075392
1-(3,4-dimethoxyphenyl)-2-(3-piperidin-1-ylcyclobutyl)guanidine
CID 120663010
2-[(3,3-difluorocyclopentyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 120665928

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-spiro[3.4]octan-3-ylguanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-spiro[3.4]octan-3-ylguanidine (CID 120514400) is 1-(3,4-dimethoxyphenyl)-2-spiro[3.4]octan-3-ylguanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-spiro[3.4]octan-3-ylguanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-spiro[3.4]octan-3-ylguanidine is COc1ccc(N/C(N)=N/C2CCC23CCCC3)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-spiro[3.4]octan-3-ylguanidine?
The InChIKey is DYBKYLVYYGNHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-21-13-6-5-12(11-14(13)22-2)19-16(18)20-15-7-10-17(15)8-3-4-9-17/h5-6,11,15H,3-4,7-10H2,1-2H3,(H3,18,19,20).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-spiro[3.4]octan-3-ylguanidine?
1-(3,4-dimethoxyphenyl)-2-spiro[3.4]octan-3-ylguanidine has a molecular weight of 303.41 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-spiro[3.4]octan-3-ylguanidine is sourced from PubChem (CID 120514400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).