1-(4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine

C13H17N3O — CID 122125973

IUPAC1-(4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine
SMILESCOc1ccc(N/C(N)=N/C2CC23CC3)cc1
InChIInChI=1S/C13H17N3O/c1-17-10-4-2-9(3-5-10)15-12(14)16-11-8-13(11)6-7-13/h2-5,11H,6-8H2,1H3,(H3,14,15,16)
InChIKeyUVUPCOAILIOETB-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.97
Rot. Bonds3

About 1-(4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine

1-(4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine (PubChem CID 122125973) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine
PubChem CID122125973
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-(4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine
SMILESCOc1ccc(N/C(N)=N/C2CC23CC3)cc1
InChIInChI=1S/C13H17N3O/c1-17-10-4-2-9(3-5-10)15-12(14)16-11-8-13(11)6-7-13/h2-5,11H,6-8H2,1H3,(H3,14,15,16)
InChIKeyUVUPCOAILIOETB-UHFFFAOYSA-N
XLogP1.97
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.97
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

2-spiro[2.4]heptan-2-yl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120514302
2-(2-ethyl-2-propan-2-ylcyclopropyl)-1-(4-methoxyphenyl)guanidine
CID 122098457
1-(4-methoxyphenyl)-2-(2,2,3,3-tetramethylcyclopropyl)guanidine
CID 119145514
1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine
CID 122125967
1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide
CID 120514305
1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
CID 122125974
1-(3,4-dimethoxyphenyl)-2-spiro[3.4]octan-3-ylguanidine
CID 120514400
N-(4-methoxyphenyl)spiro[2.3]hexane-2-carboxamide
CID 3967307
2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111823010
2-(2,2-dimethylcyclopropyl)-1-(4-ethylphenyl)guanidine
CID 119120242
2-[3-(2-chlorophenyl)cyclobutyl]-1-(4-methoxyphenyl)guanidine
CID 122096693
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine?
The IUPAC name of 1-(4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine (CID 122125973) is 1-(4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine?
The canonical SMILES for 1-(4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine is COc1ccc(N/C(N)=N/C2CC23CC3)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine?
The InChIKey is UVUPCOAILIOETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-17-10-4-2-9(3-5-10)15-12(14)16-11-8-13(11)6-7-13/h2-5,11H,6-8H2,1H3,(H3,14,15,16).
What are the key properties of 1-(4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine?
1-(4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine has a molecular weight of 231.30 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine is sourced from PubChem (CID 122125973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).