1-(3-chloro-4-methoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine

C17H24ClN3O2 — CID 119148261

IUPAC1-(3-chloro-4-methoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine
SMILESCOc1ccc(N/C(N)=N/C2C3CCCOC3C2(C)C)cc1Cl
InChIInChI=1S/C17H24ClN3O2/c1-17(2)14(11-5-4-8-23-15(11)17)21-16(19)20-10-6-7-13(22-3)12(18)9-10/h6-7,9,11,14-15H,4-5,8H2,1-3H3,(H3,19,20,21)
InChIKeyZXTLBPLCTAYCPC-UHFFFAOYSA-N
MW337.85 g/mol
LogP3.28
Rot. Bonds3

About 1-(3-chloro-4-methoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine

1-(3-chloro-4-methoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine (PubChem CID 119148261) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine
PubChem CID119148261
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine
SMILESCOc1ccc(N/C(N)=N/C2C3CCCOC3C2(C)C)cc1Cl
InChIInChI=1S/C17H24ClN3O2/c1-17(2)14(11-5-4-8-23-15(11)17)21-16(19)20-10-6-7-13(22-3)12(18)9-10/h6-7,9,11,14-15H,4-5,8H2,1-3H3,(H3,19,20,21)
InChIKeyZXTLBPLCTAYCPC-UHFFFAOYSA-N
XLogP3.28
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.28
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-(2,5-dimethoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine
CID 119148269
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
2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(3-methoxyphenyl)guanidine
CID 111815698
1-(3-chloro-4-methoxyphenyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041882
2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111815669
1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide
CID 120514305
1-(3-chloro-4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
CID 122125992
1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109394367
1-(3-chloro-4-methoxyphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111069239
1-(3-chloro-4-methoxyphenyl)-2-(cyclobutylmethyl)guanidine
CID 119118884
2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine
CID 119146747
2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 119146746

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine (CID 119148261) is 1-(3-chloro-4-methoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine is COc1ccc(N/C(N)=N/C2C3CCCOC3C2(C)C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine?
The InChIKey is ZXTLBPLCTAYCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O2/c1-17(2)14(11-5-4-8-23-15(11)17)21-16(19)20-10-6-7-13(22-3)12(18)9-10/h6-7,9,11,14-15H,4-5,8H2,1-3H3,(H3,19,20,21).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine?
1-(3-chloro-4-methoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine has a molecular weight of 337.85 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine is sourced from PubChem (CID 119148261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).