1-(2,5-dimethoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine

C18H27N3O3 — CID 119148269

IUPAC1-(2,5-dimethoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/C2C3CCCOC3C2(C)C)c1
InChIInChI=1S/C18H27N3O3/c1-18(2)15(12-6-5-9-24-16(12)18)21-17(19)20-13-10-11(22-3)7-8-14(13)23-4/h7-8,10,12,15-16H,5-6,9H2,1-4H3,(H3,19,20,21)
InChIKeyXMBCGWGKCGMXMD-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.63
Rot. Bonds4

About 1-(2,5-dimethoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine

1-(2,5-dimethoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine (PubChem CID 119148269) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine
PubChem CID119148269
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name1-(2,5-dimethoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/C2C3CCCOC3C2(C)C)c1
InChIInChI=1S/C18H27N3O3/c1-18(2)15(12-6-5-9-24-16(12)18)21-17(19)20-13-10-11(22-3)7-8-14(13)23-4/h7-8,10,12,15-16H,5-6,9H2,1-4H3,(H3,19,20,21)
InChIKeyXMBCGWGKCGMXMD-UHFFFAOYSA-N
XLogP2.63
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-4-methoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine
CID 119148261
2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111815669
2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(3-methoxyphenyl)guanidine
CID 111815698
1-(2,5-dimethoxyphenyl)-2-[[(2R)-oxolan-2-yl]methyl]guanidine
CID 122097343
1-(2,5-dimethoxyphenyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111022958
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-(2-cyclohexylcyclopropyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111820031
1-(2,5-dimethoxyphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47194992
1-(2,5-dimethoxyphenyl)-2-[(4-ethylcyclohexyl)methyl]guanidine
CID 111076580
1-(2,5-dimethoxyphenyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide
CID 111078988
2-[2-[cyclohexyl(methyl)amino]ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111057300
1-(2,5-dimethoxyphenyl)-2-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine
CID 111818806

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine (CID 119148269) is 1-(2,5-dimethoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine is COc1ccc(OC)c(N/C(N)=N/C2C3CCCOC3C2(C)C)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine?
The InChIKey is XMBCGWGKCGMXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-18(2)15(12-6-5-9-24-16(12)18)21-17(19)20-13-10-11(22-3)7-8-14(13)23-4/h7-8,10,12,15-16H,5-6,9H2,1-4H3,(H3,19,20,21).
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine?
1-(2,5-dimethoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine has a molecular weight of 333.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine is sourced from PubChem (CID 119148269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).