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

C23H28N4O3 — CID 111552664

IUPAC2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC)c(OC)c1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C23H28N4O3/c1-4-24-23(25-14-17-11-12-20(29-5-2)21(13-17)28-3)26-15-19-16-30-22(27-19)18-9-7-6-8-10-18/h6-13,16H,4-5,14-15H2,1-3H3,(H2,24,25,26)
InChIKeyVCVREVNTVZLDEW-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.00
Rot. Bonds9

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

2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111552664) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111552664
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC)c(OC)c1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C23H28N4O3/c1-4-24-23(25-14-17-11-12-20(29-5-2)21(13-17)28-3)26-15-19-16-30-22(27-19)18-9-7-6-8-10-18/h6-13,16H,4-5,14-15H2,1-3H3,(H2,24,25,26)
InChIKeyVCVREVNTVZLDEW-UHFFFAOYSA-N
XLogP4.00
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 5-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111552953
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553471
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590235
1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111590517
2-[(3-bromophenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552541
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553406
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111553264
2-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111553589
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111552012
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897862

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111552664) is 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(OCC)c(OC)c1)NCc1coc(-c2ccccc2)n1.
What is the InChIKey of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is VCVREVNTVZLDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-4-24-23(25-14-17-11-12-20(29-5-2)21(13-17)28-3)26-15-19-16-30-22(27-19)18-9-7-6-8-10-18/h6-13,16H,4-5,14-15H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 408.50 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111552664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).