methyl 2-[[2-(1-phenylethylideneamino)oxyacetyl]amino]benzoate

C18H18N2O4 — CID 3533780

IUPACmethyl 2-[[2-(1-phenylethylideneamino)oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CON=C(C)c1ccccc1
InChIInChI=1S/C18H18N2O4/c1-13(14-8-4-3-5-9-14)20-24-12-17(21)19-16-11-7-6-10-15(16)18(22)23-2/h3-11H,12H2,1-2H3,(H,19,21)
InChIKeyNMDSSJWXKKTNHO-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.85
Rot. Bonds6

About methyl 2-[[2-(1-phenylethylideneamino)oxyacetyl]amino]benzoate

methyl 2-[[2-(1-phenylethylideneamino)oxyacetyl]amino]benzoate (PubChem CID 3533780) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl 2-[[2-(1-phenylethylideneamino)oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-phenylethylideneamino)oxyacetyl]amino]benzoate
PubChem CID3533780
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Namemethyl 2-[[2-(1-phenylethylideneamino)oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CON=C(C)c1ccccc1
InChIInChI=1S/C18H18N2O4/c1-13(14-8-4-3-5-9-14)20-24-12-17(21)19-16-11-7-6-10-15(16)18(22)23-2/h3-11H,12H2,1-2H3,(H,19,21)
InChIKeyNMDSSJWXKKTNHO-UHFFFAOYSA-N
XLogP2.85
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzamido-N-[1-oxo-1-[2-[2-(1-phenylethylideneamino)oxyacetyl]hydrazinyl]butan-2-yl]benzamide
CID 3481613
methyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]benzoate
CID 2431988
methyl 2-[[2-(4-phenylphenoxy)acetyl]amino]benzoate
CID 1183013
[2-(2-methoxycarbonylanilino)-2-oxoethyl]-triphenylphosphanium chloride
CID 88693193
methyl 2-[[2-(4-chlorobenzoyl)oxyacetyl]amino]benzoate
CID 2629462
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 2515672
N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-methoxyacetamide
CID 24697766
methyl 2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60640943
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7235533
methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 836161
methyl 2-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate
CID 7848385
methyl 2-[[2-[3-(difluoromethoxy)benzoyl]oxyacetyl]amino]benzoate
CID 2512926

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-phenylethylideneamino)oxyacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(1-phenylethylideneamino)oxyacetyl]amino]benzoate (CID 3533780) is methyl 2-[[2-(1-phenylethylideneamino)oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(1-phenylethylideneamino)oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(1-phenylethylideneamino)oxyacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CON=C(C)c1ccccc1.
What is the InChIKey of methyl 2-[[2-(1-phenylethylideneamino)oxyacetyl]amino]benzoate?
The InChIKey is NMDSSJWXKKTNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-13(14-8-4-3-5-9-14)20-24-12-17(21)19-16-11-7-6-10-15(16)18(22)23-2/h3-11H,12H2,1-2H3,(H,19,21).
What are the key properties of methyl 2-[[2-(1-phenylethylideneamino)oxyacetyl]amino]benzoate?
methyl 2-[[2-(1-phenylethylideneamino)oxyacetyl]amino]benzoate has a molecular weight of 326.35 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-phenylethylideneamino)oxyacetyl]amino]benzoate is sourced from PubChem (CID 3533780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).