1-(2,5-diethoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine

C24H33N3O3 — CID 110027131

IUPAC1-(2,5-diethoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/C(CC2CCOCC2)c2ccccc2)c1
InChIInChI=1S/C24H33N3O3/c1-3-29-20-10-11-23(30-4-2)22(17-20)27-24(25)26-21(19-8-6-5-7-9-19)16-18-12-14-28-15-13-18/h5-11,17-18,21H,3-4,12-16H2,1-2H3,(H3,25,26,27)
InChIKeyVYOYBQGRSVKPMC-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.77
Rot. Bonds9

About 1-(2,5-diethoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine

1-(2,5-diethoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine (PubChem CID 110027131) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine
PubChem CID110027131
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name1-(2,5-diethoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/C(CC2CCOCC2)c2ccccc2)c1
InChIInChI=1S/C24H33N3O3/c1-3-29-20-10-11-23(30-4-2)22(17-20)27-24(25)26-21(19-8-6-5-7-9-19)16-18-12-14-28-15-13-18/h5-11,17-18,21H,3-4,12-16H2,1-2H3,(H3,25,26,27)
InChIKeyVYOYBQGRSVKPMC-UHFFFAOYSA-N
XLogP4.77
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.77
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-(4-methoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide
CID 110027202
1-[2-(methoxymethyl)phenyl]-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine
CID 110027201
2-(cyclopropylmethyl)-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111040816
1-(2,5-diethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033288
1-(2,5-diethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111033550
1-(2,5-diethoxyphenyl)-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 111911833
1-(2,5-diethoxyphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109378033
2-(benzhydrylamino)-N-(2,5-diethoxyphenyl)acetamide
CID 24565254
1-(2,5-diethoxyphenyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111092638
1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111800679
1-(2,5-diethoxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111025242
1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide
CID 111029287

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine (CID 110027131) is 1-(2,5-diethoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine is CCOc1ccc(OCC)c(N/C(N)=N/C(CC2CCOCC2)c2ccccc2)c1.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine?
The InChIKey is VYOYBQGRSVKPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-3-29-20-10-11-23(30-4-2)22(17-20)27-24(25)26-21(19-8-6-5-7-9-19)16-18-12-14-28-15-13-18/h5-11,17-18,21H,3-4,12-16H2,1-2H3,(H3,25,26,27).
What are the key properties of 1-(2,5-diethoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine?
1-(2,5-diethoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine has a molecular weight of 411.55 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine is sourced from PubChem (CID 110027131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).