1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine

C19H27N3O — CID 109394367

IUPAC1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
SMILESCc1ccc(N/C(N)=N/C2C3CCOC3C23CCCC3)cc1C
InChIInChI=1S/C19H27N3O/c1-12-5-6-14(11-13(12)2)21-18(20)22-16-15-7-10-23-17(15)19(16)8-3-4-9-19/h5-6,11,15-17H,3-4,7-10H2,1-2H3,(H3,20,21,22)
InChIKeyGXESGVOTKMMLKV-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.38
Rot. Bonds2

About 1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine

1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine (PubChem CID 109394367) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
PubChem CID109394367
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
SMILESCc1ccc(N/C(N)=N/C2C3CCOC3C23CCCC3)cc1C
InChIInChI=1S/C19H27N3O/c1-12-5-6-14(11-13(12)2)21-18(20)22-16-15-7-10-23-17(15)19(16)8-3-4-9-19/h5-6,11,15-17H,3-4,7-10H2,1-2H3,(H3,20,21,22)
InChIKeyGXESGVOTKMMLKV-UHFFFAOYSA-N
XLogP3.38
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.38
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-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109394358
1-(3,5-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109378022
1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109378029
1-(2,6-diethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109378026
1-(3,4-dimethylphenyl)-2-spiro[3.4]octan-3-ylguanidine
CID 120514390
1-(2,5-diethoxyphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109378033
1-(3,4-dimethylphenyl)-2-(3-methoxyspiro[3.3]heptan-1-yl)guanidine
CID 122098951
1-(3-chloro-4-methoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine
CID 119148261
1-cyclopropyl-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109377423
2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(3-methoxyphenyl)guanidine
CID 111815698
2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 109378062
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine;hydroiodide
CID 119148266

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine (CID 109394367) is 1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine is Cc1ccc(N/C(N)=N/C2C3CCOC3C23CCCC3)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The InChIKey is GXESGVOTKMMLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-12-5-6-14(11-13(12)2)21-18(20)22-16-15-7-10-23-17(15)19(16)8-3-4-9-19/h5-6,11,15-17H,3-4,7-10H2,1-2H3,(H3,20,21,22).
What are the key properties of 1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine has a molecular weight of 313.44 g/mol, XLogP of 3.38, 2 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-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine is sourced from PubChem (CID 109394367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).