1-(3,4-dimethylphenyl)-2-(3-methoxyspiro[3.3]heptan-1-yl)guanidine

C17H25N3O — CID 122098951

IUPAC1-(3,4-dimethylphenyl)-2-(3-methoxyspiro[3.3]heptan-1-yl)guanidine
SMILESCOC1CC(/N=C(\N)Nc2ccc(C)c(C)c2)C12CCC2
InChIInChI=1S/C17H25N3O/c1-11-5-6-13(9-12(11)2)19-16(18)20-14-10-15(21-3)17(14)7-4-8-17/h5-6,9,14-15H,4,7-8,10H2,1-3H3,(H3,18,19,20)
InChIKeyKUKPUJJNTURESN-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.99
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-2-(3-methoxyspiro[3.3]heptan-1-yl)guanidine

1-(3,4-dimethylphenyl)-2-(3-methoxyspiro[3.3]heptan-1-yl)guanidine (PubChem CID 122098951) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(3-methoxyspiro[3.3]heptan-1-yl)guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(3-methoxyspiro[3.3]heptan-1-yl)guanidine
PubChem CID122098951
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name1-(3,4-dimethylphenyl)-2-(3-methoxyspiro[3.3]heptan-1-yl)guanidine
SMILESCOC1CC(/N=C(\N)Nc2ccc(C)c(C)c2)C12CCC2
InChIInChI=1S/C17H25N3O/c1-11-5-6-13(9-12(11)2)19-16(18)20-14-10-15(21-3)17(14)7-4-8-17/h5-6,9,14-15H,4,7-8,10H2,1-3H3,(H3,18,19,20)
InChIKeyKUKPUJJNTURESN-UHFFFAOYSA-N
XLogP2.99
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(3-methoxyspiro[3.3]heptan-1-yl)guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(3-methoxyspiro[3.3]heptan-1-yl)guanidine (CID 122098951) is 1-(3,4-dimethylphenyl)-2-(3-methoxyspiro[3.3]heptan-1-yl)guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(3-methoxyspiro[3.3]heptan-1-yl)guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(3-methoxyspiro[3.3]heptan-1-yl)guanidine is COC1CC(/N=C(\N)Nc2ccc(C)c(C)c2)C12CCC2.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(3-methoxyspiro[3.3]heptan-1-yl)guanidine?
The InChIKey is KUKPUJJNTURESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-11-5-6-13(9-12(11)2)19-16(18)20-14-10-15(21-3)17(14)7-4-8-17/h5-6,9,14-15H,4,7-8,10H2,1-3H3,(H3,18,19,20).
What are the key properties of 1-(3,4-dimethylphenyl)-2-(3-methoxyspiro[3.3]heptan-1-yl)guanidine?
1-(3,4-dimethylphenyl)-2-(3-methoxyspiro[3.3]heptan-1-yl)guanidine has a molecular weight of 287.41 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(3-methoxyspiro[3.3]heptan-1-yl)guanidine is sourced from PubChem (CID 122098951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).