methyl 5-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate

C23H26N4O4 — CID 111552953

IUPACmethyl 5-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate
SMILESCCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C23H26N4O4/c1-4-24-23(25-13-16-10-11-20(29-2)19(12-16)22(28)30-3)26-14-18-15-31-21(27-18)17-8-6-5-7-9-17/h5-12,15H,4,13-14H2,1-3H3,(H2,24,25,26)
InChIKeyFASQUZPSEDGTJS-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.39
Rot. Bonds8

About methyl 5-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate

methyl 5-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate (PubChem CID 111552953) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate
PubChem CID111552953
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Namemethyl 5-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate
SMILESCCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C23H26N4O4/c1-4-24-23(25-13-16-10-11-20(29-2)19(12-16)22(28)30-3)26-14-18-15-31-21(27-18)17-8-6-5-7-9-17/h5-12,15H,4,13-14H2,1-3H3,(H2,24,25,26)
InChIKeyFASQUZPSEDGTJS-UHFFFAOYSA-N
XLogP3.39
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.39
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'}

Analyze methyl 5-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate with MolForge

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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
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553471
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
N-[4-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111552871
methyl 5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111900490
methyl 5-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111876996
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111552024
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
N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111552553
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111551902

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate (CID 111552953) is methyl 5-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate is CCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NCc1coc(-c2ccccc2)n1.
What is the InChIKey of methyl 5-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate?
The InChIKey is FASQUZPSEDGTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-4-24-23(25-13-16-10-11-20(29-2)19(12-16)22(28)30-3)26-14-18-15-31-21(27-18)17-8-6-5-7-9-17/h5-12,15H,4,13-14H2,1-3H3,(H2,24,25,26).
What are the key properties of methyl 5-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate has a molecular weight of 422.49 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 111552953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).