1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C24H30N4O4 — CID 111590517

IUPAC1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1coc(-c2ccc(C)cc2)n1
InChIInChI=1S/C24H30N4O4/c1-6-25-24(26-13-17-11-20(29-3)22(31-5)21(12-17)30-4)27-14-19-15-32-23(28-19)18-9-7-16(2)8-10-18/h7-12,15H,6,13-14H2,1-5H3,(H2,25,26,27)
InChIKeyZFJYQJXAMXOHGK-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.93
Rot. Bonds9

About 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111590517) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111590517
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1coc(-c2ccc(C)cc2)n1
InChIInChI=1S/C24H30N4O4/c1-6-25-24(26-13-17-11-20(29-3)22(31-5)21(12-17)30-4)27-14-19-15-32-23(28-19)18-9-7-16(2)8-10-18/h7-12,15H,6,13-14H2,1-5H3,(H2,25,26,27)
InChIKeyZFJYQJXAMXOHGK-UHFFFAOYSA-N
XLogP3.93
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552664
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590830
methyl 5-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111552953
1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111591437
2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376833
N-ethyl-3-[[[ethylamino-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylamino]methylidene]amino]methyl]benzamide
CID 111591181
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592109
1-ethyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377459
1-ethyl-3-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111786417
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590235
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590163
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111776033

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111590517) is 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1coc(-c2ccc(C)cc2)n1.
What is the InChIKey of 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is ZFJYQJXAMXOHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-6-25-24(26-13-17-11-20(29-3)22(31-5)21(12-17)30-4)27-14-19-15-32-23(28-19)18-9-7-16(2)8-10-18/h7-12,15H,6,13-14H2,1-5H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 438.53 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111590517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).