ethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate

C20H21N3O5 — CID 142248422

IUPACethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate
SMILES[H]/N=C(\N)c1cccc(N2CC(COc3ccc(C(=O)OCC)cc3)OC2=O)c1
InChIInChI=1S/C20H21N3O5/c1-2-26-19(24)13-6-8-16(9-7-13)27-12-17-11-23(20(25)28-17)15-5-3-4-14(10-15)18(21)22/h3-10,17H,2,11-12H2,1H3,(H3,21,22)
InChIKeyOWOLCLKSZOQZGG-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.55
Rot. Bonds7

About ethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate

ethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate (PubChem CID 142248422) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is ethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate
PubChem CID142248422
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Nameethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate
SMILES[H]/N=C(\N)c1cccc(N2CC(COc3ccc(C(=O)OCC)cc3)OC2=O)c1
InChIInChI=1S/C20H21N3O5/c1-2-26-19(24)13-6-8-16(9-7-13)27-12-17-11-23(20(25)28-17)15-5-3-4-14(10-15)18(21)22/h3-10,17H,2,11-12H2,1H3,(H3,21,22)
InChIKeyOWOLCLKSZOQZGG-UHFFFAOYSA-N
XLogP2.55
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.55
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

3-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N-(4-methoxyphenyl)benzamide
CID 91531422
acetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 159729512
4-[2-oxo-5-[(4-propoxyphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 10287062
acetic acid;3-[5-[(4-acetyl-2-methoxyphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 158915368
[5-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-2-(phenylcarbamoyl)phenyl] acetate
CID 142248414
methyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide
CID 139662327
methyl 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate
CID 18176781
3-[5-[[2,4-dichloro-6-(piperidin-1-ylmethyl)phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 10195577
3-[2-oxo-5-[[(2,4,6-trimethylphenyl)sulfonylmethylamino]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 70075003
3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N-[(3-fluorophenyl)methyl]benzamide
CID 10195337
2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-propylsulfonylpropanoic acid
CID 70026653
2-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N,N-dimethylbenzamide
CID 10194014

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate?
The IUPAC name of ethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate (CID 142248422) is ethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate.
What is the SMILES notation for ethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate?
The canonical SMILES for ethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate is [H]/N=C(\N)c1cccc(N2CC(COc3ccc(C(=O)OCC)cc3)OC2=O)c1.
What is the InChIKey of ethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate?
The InChIKey is OWOLCLKSZOQZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-2-26-19(24)13-6-8-16(9-7-13)27-12-17-11-23(20(25)28-17)15-5-3-4-14(10-15)18(21)22/h3-10,17H,2,11-12H2,1H3,(H3,21,22).
What are the key properties of ethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate?
ethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate has a molecular weight of 383.40 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate is sourced from PubChem (CID 142248422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).