3-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethoxy]benzoic acid

C19H19N3O5 — CID 154154129

IUPAC3-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethoxy]benzoic acid
SMILES[H]/N=C(\N)c1ccc(N2CC(C(C)Oc3cccc(C(=O)O)c3)OC2=O)cc1
InChIInChI=1S/C19H19N3O5/c1-11(26-15-4-2-3-13(9-15)18(23)24)16-10-22(19(25)27-16)14-7-5-12(6-8-14)17(20)21/h2-9,11,16H,10H2,1H3,(H3,20,21)(H,23,24)
InChIKeyIQCYACPXHBSJFQ-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.46
Rot. Bonds6

About 3-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethoxy]benzoic acid

3-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethoxy]benzoic acid (PubChem CID 154154129) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 3-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethoxy]benzoic acid
PubChem CID154154129
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name3-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethoxy]benzoic acid
SMILES[H]/N=C(\N)c1ccc(N2CC(C(C)Oc3cccc(C(=O)O)c3)OC2=O)cc1
InChIInChI=1S/C19H19N3O5/c1-11(26-15-4-2-3-13(9-15)18(23)24)16-10-22(19(25)27-16)14-7-5-12(6-8-14)17(20)21/h2-9,11,16H,10H2,1H3,(H3,20,21)(H,23,24)
InChIKeyIQCYACPXHBSJFQ-UHFFFAOYSA-N
XLogP2.46
TPSA125.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.46
H-Bond Donors ≤ 53
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

3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylamino]benzoic acid
CID 19356312
2-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl]butanoic acid
CID 151362663
4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 57111832
methyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide
CID 139662327
acetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 159729512
4-[2-oxo-5-(piperazin-1-ylmethyl)-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 22078396
2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid
CID 19956112
4-[2-oxo-5-(piperidine-1-carbonyl)-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 140969498
4-[(5R)-2-oxo-5-(piperidin-1-ylmethyl)-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 57281582
3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N-[(3-fluorophenyl)methyl]benzamide
CID 10195337
ethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate
CID 142248422
4-[2-oxo-5-[(4-propoxyphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 10287062

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethoxy]benzoic acid?
The IUPAC name of 3-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethoxy]benzoic acid (CID 154154129) is 3-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethoxy]benzoic acid.
What is the SMILES notation for 3-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethoxy]benzoic acid?
The canonical SMILES for 3-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethoxy]benzoic acid is [H]/N=C(\N)c1ccc(N2CC(C(C)Oc3cccc(C(=O)O)c3)OC2=O)cc1.
What is the InChIKey of 3-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethoxy]benzoic acid?
The InChIKey is IQCYACPXHBSJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-11(26-15-4-2-3-13(9-15)18(23)24)16-10-22(19(25)27-16)14-7-5-12(6-8-14)17(20)21/h2-9,11,16H,10H2,1H3,(H3,20,21)(H,23,24).
What are the key properties of 3-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethoxy]benzoic acid?
3-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethoxy]benzoic acid has a molecular weight of 369.38 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethoxy]benzoic acid is sourced from PubChem (CID 154154129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).