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

C24H30N4O4 — CID 111552989

IUPAC1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C24H30N4O4/c1-5-25-24(27-15-19-16-32-23(28-19)18-9-7-6-8-10-18)26-14-13-17-11-12-20(29-2)22(31-4)21(17)30-3/h6-12,16H,5,13-15H2,1-4H3,(H2,25,26,27)
InChIKeyPLEXXXXGWMELID-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.67
Rot. Bonds10

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

1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (PubChem CID 111552989) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
PubChem CID111552989
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C24H30N4O4/c1-5-25-24(27-15-19-16-32-23(28-19)18-9-7-6-8-10-18)26-14-13-17-11-12-20(29-2)22(31-4)21(17)30-3/h6-12,16H,5,13-15H2,1-4H3,(H2,25,26,27)
InChIKeyPLEXXXXGWMELID-UHFFFAOYSA-N
XLogP3.67
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.67
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

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553503
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980438
2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110952276
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111636430
1-(2-ethoxyethyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553975
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111554026
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111183743
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111590944
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111882896
1-ethyl-2-(3-phenylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111198420
1-(3-butoxypropyl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552941
1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111191035

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (CID 111552989) is 1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCc1ccc(OC)c(OC)c1OC.
What is the InChIKey of 1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The InChIKey is PLEXXXXGWMELID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-5-25-24(27-15-19-16-32-23(28-19)18-9-7-6-8-10-18)26-14-13-17-11-12-20(29-2)22(31-4)21(17)30-3/h6-12,16H,5,13-15H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine has a molecular weight of 438.53 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111552989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).