[2-carbamimidoyl-5-[5-(naphthalen-1-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate

C23H21N3O5 — CID 142248378

IUPAC[2-carbamimidoyl-5-[5-(naphthalen-1-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate
SMILES[H]/N=C(\N)c1ccc(N2CC(COc3cccc4ccccc34)OC2=O)cc1OC(C)=O
InChIInChI=1S/C23H21N3O5/c1-14(27)30-21-11-16(9-10-19(21)22(24)25)26-12-17(31-23(26)28)13-29-20-8-4-6-15-5-2-3-7-18(15)20/h2-11,17H,12-13H2,1H3,(H3,24,25)
InChIKeyAJWJYXPHHQZJTP-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.45
Rot. Bonds6

About [2-carbamimidoyl-5-[5-(naphthalen-1-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate

[2-carbamimidoyl-5-[5-(naphthalen-1-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate (PubChem CID 142248378) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is [2-carbamimidoyl-5-[5-(naphthalen-1-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-carbamimidoyl-5-[5-(naphthalen-1-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate
PubChem CID142248378
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name[2-carbamimidoyl-5-[5-(naphthalen-1-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate
SMILES[H]/N=C(\N)c1ccc(N2CC(COc3cccc4ccccc34)OC2=O)cc1OC(C)=O
InChIInChI=1S/C23H21N3O5/c1-14(27)30-21-11-16(9-10-19(21)22(24)25)26-12-17(31-23(26)28)13-29-20-8-4-6-15-5-2-3-7-18(15)20/h2-11,17H,12-13H2,1H3,(H3,24,25)
InChIKeyAJWJYXPHHQZJTP-UHFFFAOYSA-N
XLogP3.45
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.45
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

[5-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-2-(phenylcarbamoyl)phenyl] acetate
CID 142248414
2-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N,N-dimethylbenzamide
CID 10194014
acetic acid;3-[5-[(4-acetyl-2-methoxyphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 158915368
ethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate
CID 142248422
[2-carbamimidoyl-6-[5-[[4-[2-(4-methylphenyl)ethyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate
CID 142248415
acetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 159729512
2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid
CID 19356314
(5R)-3-tert-butyl-5-(naphthalen-1-yloxymethyl)-1,3-oxazolidin-2-one
CID 2793776
methyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide
CID 139662327
3-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N-(4-methoxyphenyl)benzamide
CID 91531422
4-[2-oxo-5-[(4-propoxyphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 10287062
methyl 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate
CID 18176781

Frequently Asked Questions

What is the IUPAC name of [2-carbamimidoyl-5-[5-(naphthalen-1-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate?
The IUPAC name of [2-carbamimidoyl-5-[5-(naphthalen-1-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate (CID 142248378) is [2-carbamimidoyl-5-[5-(naphthalen-1-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate.
What is the SMILES notation for [2-carbamimidoyl-5-[5-(naphthalen-1-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate?
The canonical SMILES for [2-carbamimidoyl-5-[5-(naphthalen-1-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate is [H]/N=C(\N)c1ccc(N2CC(COc3cccc4ccccc34)OC2=O)cc1OC(C)=O.
What is the InChIKey of [2-carbamimidoyl-5-[5-(naphthalen-1-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate?
The InChIKey is AJWJYXPHHQZJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-14(27)30-21-11-16(9-10-19(21)22(24)25)26-12-17(31-23(26)28)13-29-20-8-4-6-15-5-2-3-7-18(15)20/h2-11,17H,12-13H2,1H3,(H3,24,25).
What are the key properties of [2-carbamimidoyl-5-[5-(naphthalen-1-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate?
[2-carbamimidoyl-5-[5-(naphthalen-1-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate has a molecular weight of 419.44 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carbamimidoyl-5-[5-(naphthalen-1-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate is sourced from PubChem (CID 142248378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).