methyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide

C20H22IN3O5 — CID 139662327

IUPACmethyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide
SMILESI.[H]/N=C(\N)c1ccc(N2CC(COc3cccc(CC(=O)OC)c3)OC2=O)cc1
InChIInChI=1S/C20H21N3O5.HI/c1-26-18(24)10-13-3-2-4-16(9-13)27-12-17-11-23(20(25)28-17)15-7-5-14(6-8-15)19(21)22;/h2-9,17H,10-12H2,1H3,(H3,21,22);1H
InChIKeyAUXQIEYLELMHLB-UHFFFAOYSA-N
MW511.32 g/mol
LogP2.71
Rot. Bonds7

About methyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide

methyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide (PubChem CID 139662327) has the molecular formula C20H22IN3O5 and a molecular weight of 511.32 g/mol. Its IUPAC name is methyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide.

Molecular Properties

Compound Namemethyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide
PubChem CID139662327
Molecular FormulaC20H22IN3O5
Molecular Weight511.32 g/mol
Exact Mass511.06
IUPAC Namemethyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide
SMILESI.[H]/N=C(\N)c1ccc(N2CC(COc3cccc(CC(=O)OC)c3)OC2=O)cc1
InChIInChI=1S/C20H21N3O5.HI/c1-26-18(24)10-13-3-2-4-16(9-13)27-12-17-11-23(20(25)28-17)15-7-5-14(6-8-15)19(21)22;/h2-9,17H,10-12H2,1H3,(H3,21,22);1H
InChIKeyAUXQIEYLELMHLB-UHFFFAOYSA-N
XLogP2.71
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.32
LogP ≤ 52.71
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N-[(3-fluorophenyl)methyl]benzamide
CID 10195337
methyl 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate
CID 18176781
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
methyl 2-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate
CID 18423296
3-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N-(4-methoxyphenyl)benzamide
CID 91531422
ethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate
CID 142248422
2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid
CID 19356314
2-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N,N-dimethylbenzamide
CID 10194014
2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-propylsulfonylpropanoic acid
CID 70026653
acetic acid;3-[5-[(4-acetyl-2-methoxyphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 158915368
4-[(5R)-2-oxo-5-(piperidin-1-ylmethyl)-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 57281582

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide?
The IUPAC name of methyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide (CID 139662327) is methyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide.
What is the SMILES notation for methyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide?
The canonical SMILES for methyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide is I.[H]/N=C(\N)c1ccc(N2CC(COc3cccc(CC(=O)OC)c3)OC2=O)cc1.
What is the InChIKey of methyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide?
The InChIKey is AUXQIEYLELMHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5.HI/c1-26-18(24)10-13-3-2-4-16(9-13)27-12-17-11-23(20(25)28-17)15-7-5-14(6-8-15)19(21)22;/h2-9,17H,10-12H2,1H3,(H3,21,22);1H.
What are the key properties of methyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide?
methyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide has a molecular weight of 511.32 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide is sourced from PubChem (CID 139662327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).