ethyl [4-[2-[[2-(4-methylphenoxy)acetyl]amino]ethylcarbamoyl]phenyl] carbonate

C21H24N2O6 — CID 108929834

IUPACethyl [4-[2-[[2-(4-methylphenoxy)acetyl]amino]ethylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCNC(=O)COc2ccc(C)cc2)cc1
InChIInChI=1S/C21H24N2O6/c1-3-27-21(26)29-18-10-6-16(7-11-18)20(25)23-13-12-22-19(24)14-28-17-8-4-15(2)5-9-17/h4-11H,3,12-14H2,1-2H3,(H,22,24)(H,23,25)
InChIKeySSXLHNQTDNXJRP-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.46
Rot. Bonds9

About ethyl [4-[2-[[2-(4-methylphenoxy)acetyl]amino]ethylcarbamoyl]phenyl] carbonate

ethyl [4-[2-[[2-(4-methylphenoxy)acetyl]amino]ethylcarbamoyl]phenyl] carbonate (PubChem CID 108929834) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is ethyl [4-[2-[[2-(4-methylphenoxy)acetyl]amino]ethylcarbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[2-[[2-(4-methylphenoxy)acetyl]amino]ethylcarbamoyl]phenyl] carbonate
PubChem CID108929834
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Nameethyl [4-[2-[[2-(4-methylphenoxy)acetyl]amino]ethylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCNC(=O)COc2ccc(C)cc2)cc1
InChIInChI=1S/C21H24N2O6/c1-3-27-21(26)29-18-10-6-16(7-11-18)20(25)23-13-12-22-19(24)14-28-17-8-4-15(2)5-9-17/h4-11H,3,12-14H2,1-2H3,(H,22,24)(H,23,25)
InChIKeySSXLHNQTDNXJRP-UHFFFAOYSA-N
XLogP2.46
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

ethyl [4-[2-[(2-phenoxyacetyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108929821
[4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
CID 108932305
4-methoxy-N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]benzamide
CID 108537866
4-methyl-N-[2-[(2-phenoxyacetyl)amino]ethyl]benzamide
CID 4615382
N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-4-phenylbenzamide
CID 108538441
ethyl [4-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932308
[4-[2-(ethoxycarbonylamino)ethylcarbamoyl]phenyl] ethyl carbonate
CID 108570522
N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]pyridine-4-carboxamide
CID 2985213
ethyl [4-[3-[[2-(2-methoxyethoxy)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932364
6-methyl-N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]pyridine-3-carboxamide
CID 6498628
N-[2-[2-[[2-(4-methylphenoxy)acetyl]amino]ethylamino]-2-oxoethyl]benzamide
CID 108539308
ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate
CID 108932315

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[2-[[2-(4-methylphenoxy)acetyl]amino]ethylcarbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[2-[[2-(4-methylphenoxy)acetyl]amino]ethylcarbamoyl]phenyl] carbonate (CID 108929834) is ethyl [4-[2-[[2-(4-methylphenoxy)acetyl]amino]ethylcarbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[2-[[2-(4-methylphenoxy)acetyl]amino]ethylcarbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[2-[[2-(4-methylphenoxy)acetyl]amino]ethylcarbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NCCNC(=O)COc2ccc(C)cc2)cc1.
What is the InChIKey of ethyl [4-[2-[[2-(4-methylphenoxy)acetyl]amino]ethylcarbamoyl]phenyl] carbonate?
The InChIKey is SSXLHNQTDNXJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-3-27-21(26)29-18-10-6-16(7-11-18)20(25)23-13-12-22-19(24)14-28-17-8-4-15(2)5-9-17/h4-11H,3,12-14H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of ethyl [4-[2-[[2-(4-methylphenoxy)acetyl]amino]ethylcarbamoyl]phenyl] carbonate?
ethyl [4-[2-[[2-(4-methylphenoxy)acetyl]amino]ethylcarbamoyl]phenyl] carbonate has a molecular weight of 400.43 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[2-[[2-(4-methylphenoxy)acetyl]amino]ethylcarbamoyl]phenyl] carbonate is sourced from PubChem (CID 108929834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).