[2-carbamimidoyl-6-[5-[[4-[2-(4-methylphenyl)ethyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate

C28H29N3O5 — CID 142248415

IUPAC[2-carbamimidoyl-6-[5-[[4-[2-(4-methylphenyl)ethyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate
SMILES[H]/N=C(\N)c1cccc(N2CC(COc3ccc(CCc4ccc(C)cc4)cc3)OC2=O)c1OC(C)=O
InChIInChI=1S/C28H29N3O5/c1-18-6-8-20(9-7-18)10-11-21-12-14-22(15-13-21)34-17-23-16-31(28(33)36-23)25-5-3-4-24(27(29)30)26(25)35-19(2)32/h3-9,12-15,23H,10-11,16-17H2,1-2H3,(H3,29,30)
InChIKeyKLPMOZQPKJBGOF-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.39
Rot. Bonds9

About [2-carbamimidoyl-6-[5-[[4-[2-(4-methylphenyl)ethyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate

[2-carbamimidoyl-6-[5-[[4-[2-(4-methylphenyl)ethyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate (PubChem CID 142248415) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is [2-carbamimidoyl-6-[5-[[4-[2-(4-methylphenyl)ethyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-carbamimidoyl-6-[5-[[4-[2-(4-methylphenyl)ethyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate
PubChem CID142248415
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name[2-carbamimidoyl-6-[5-[[4-[2-(4-methylphenyl)ethyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate
SMILES[H]/N=C(\N)c1cccc(N2CC(COc3ccc(CCc4ccc(C)cc4)cc3)OC2=O)c1OC(C)=O
InChIInChI=1S/C28H29N3O5/c1-18-6-8-20(9-7-18)10-11-21-12-14-22(15-13-21)34-17-23-16-31(28(33)36-23)25-5-3-4-24(27(29)30)26(25)35-19(2)32/h3-9,12-15,23H,10-11,16-17H2,1-2H3,(H3,29,30)
InChIKeyKLPMOZQPKJBGOF-UHFFFAOYSA-N
XLogP4.39
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.39
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate
CID 142248422
acetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 159729512
[2-carbamimidoyl-5-[5-(naphthalen-1-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate
CID 142248378
methyl 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate
CID 18176781
[5-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-2-(phenylcarbamoyl)phenyl] acetate
CID 142248414
4-[2-oxo-5-[(4-propoxyphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 10287062
3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1,3-oxazolidin-2-one
CID 629049
methyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide
CID 139662327
2-[4-[[3-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]ethylcarbamic acid
CID 22377722
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
4-[[3-(2-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoic acid
CID 11151685

Frequently Asked Questions

What is the IUPAC name of [2-carbamimidoyl-6-[5-[[4-[2-(4-methylphenyl)ethyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate?
The IUPAC name of [2-carbamimidoyl-6-[5-[[4-[2-(4-methylphenyl)ethyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate (CID 142248415) is [2-carbamimidoyl-6-[5-[[4-[2-(4-methylphenyl)ethyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate.
What is the SMILES notation for [2-carbamimidoyl-6-[5-[[4-[2-(4-methylphenyl)ethyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate?
The canonical SMILES for [2-carbamimidoyl-6-[5-[[4-[2-(4-methylphenyl)ethyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate is [H]/N=C(\N)c1cccc(N2CC(COc3ccc(CCc4ccc(C)cc4)cc3)OC2=O)c1OC(C)=O.
What is the InChIKey of [2-carbamimidoyl-6-[5-[[4-[2-(4-methylphenyl)ethyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate?
The InChIKey is KLPMOZQPKJBGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-18-6-8-20(9-7-18)10-11-21-12-14-22(15-13-21)34-17-23-16-31(28(33)36-23)25-5-3-4-24(27(29)30)26(25)35-19(2)32/h3-9,12-15,23H,10-11,16-17H2,1-2H3,(H3,29,30).
What are the key properties of [2-carbamimidoyl-6-[5-[[4-[2-(4-methylphenyl)ethyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate?
[2-carbamimidoyl-6-[5-[[4-[2-(4-methylphenyl)ethyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate has a molecular weight of 487.56 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carbamimidoyl-6-[5-[[4-[2-(4-methylphenyl)ethyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate is sourced from PubChem (CID 142248415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).