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

C19H20N4O4 — CID 19356312

IUPAC3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylamino]benzoic acid
SMILES[H]/N=C(\N)c1ccc(N2CC(CN(C)c3cccc(C(=O)O)c3)OC2=O)cc1
InChIInChI=1S/C19H20N4O4/c1-22(15-4-2-3-13(9-15)18(24)25)10-16-11-23(19(26)27-16)14-7-5-12(6-8-14)17(20)21/h2-9,16H,10-11H2,1H3,(H3,20,21)(H,24,25)
InChIKeyORVQRBGUBQEXQK-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.13
Rot. Bonds6

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

3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylamino]benzoic acid (PubChem CID 19356312) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylamino]benzoic acid
PubChem CID19356312
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylamino]benzoic acid
SMILES[H]/N=C(\N)c1ccc(N2CC(CN(C)c3cccc(C(=O)O)c3)OC2=O)cc1
InChIInChI=1S/C19H20N4O4/c1-22(15-4-2-3-13(9-15)18(24)25)10-16-11-23(19(26)27-16)14-7-5-12(6-8-14)17(20)21/h2-9,16H,10-11H2,1H3,(H3,20,21)(H,24,25)
InChIKeyORVQRBGUBQEXQK-UHFFFAOYSA-N
XLogP2.13
TPSA119.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.13
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-[1-[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethoxy]benzoic acid
CID 154154129
4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 57111832
3-[methyl-[(4-methylmorpholin-2-yl)methyl]amino]benzenecarboximidamide
CID 79171067
4-[(5R)-2-oxo-5-(piperidin-1-ylmethyl)-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 57281582
2-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N,N-dimethylbenzamide
CID 10194014
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
1-[4-[(5S)-5-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-4-carboxylic acid
CID 71699199
methyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide
CID 139662327
2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid
CID 19356314
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-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylamino]benzoic acid?
The IUPAC name of 3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylamino]benzoic acid (CID 19356312) is 3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylamino]benzoic acid.
What is the SMILES notation for 3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylamino]benzoic acid?
The canonical SMILES for 3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylamino]benzoic acid is [H]/N=C(\N)c1ccc(N2CC(CN(C)c3cccc(C(=O)O)c3)OC2=O)cc1.
What is the InChIKey of 3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylamino]benzoic acid?
The InChIKey is ORVQRBGUBQEXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-22(15-4-2-3-13(9-15)18(24)25)10-16-11-23(19(26)27-16)14-7-5-12(6-8-14)17(20)21/h2-9,16H,10-11H2,1H3,(H3,20,21)(H,24,25).
What are the key properties of 3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylamino]benzoic acid?
3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylamino]benzoic acid has a molecular weight of 368.39 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl-methylamino]benzoic acid is sourced from PubChem (CID 19356312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).