1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine

C21H27N3O2 — CID 111080999

IUPAC1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESCOc1cccc(N/C(N)=N/CC2(c3ccccc3C)CCOCC2)c1
InChIInChI=1S/C21H27N3O2/c1-16-6-3-4-9-19(16)21(10-12-26-13-11-21)15-23-20(22)24-17-7-5-8-18(14-17)25-2/h3-9,14H,10-13,15H2,1-2H3,(H3,22,23,24)
InChIKeyFXNGPKRNHDNQEA-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.48
Rot. Bonds5

About 1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine

1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (PubChem CID 111080999) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
PubChem CID111080999
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESCOc1cccc(N/C(N)=N/CC2(c3ccccc3C)CCOCC2)c1
InChIInChI=1S/C21H27N3O2/c1-16-6-3-4-9-19(16)21(10-12-26-13-11-21)15-23-20(22)24-17-7-5-8-18(14-17)25-2/h3-9,14H,10-13,15H2,1-2H3,(H3,22,23,24)
InChIKeyFXNGPKRNHDNQEA-UHFFFAOYSA-N
XLogP3.48
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.48
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-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111081015
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111805275
2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 119148133
2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111078425
1-butyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111081007
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(3-phenoxyphenyl)guanidine
CID 111809246
2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111068051
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111080792
1-(3-methoxyphenyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine
CID 120973515
1-(3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111023497
1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111080569
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111080802

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (CID 111080999) is 1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is COc1cccc(N/C(N)=N/CC2(c3ccccc3C)CCOCC2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The InChIKey is FXNGPKRNHDNQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16-6-3-4-9-19(16)21(10-12-26-13-11-21)15-23-20(22)24-17-7-5-8-18(14-17)25-2/h3-9,14H,10-13,15H2,1-2H3,(H3,22,23,24).
What are the key properties of 1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine has a molecular weight of 353.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111080999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).