ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate

C21H23FN2O5 — CID 108932260

IUPACethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN2O5/c1-2-28-21(27)29-18-10-6-16(7-11-18)20(26)24-13-3-12-23-19(25)14-15-4-8-17(22)9-5-15/h4-11H,2-3,12-14H2,1H3,(H,23,25)(H,24,26)
InChIKeyLEVAPUGDQPTJJM-UHFFFAOYSA-N
MW402.42 g/mol
LogP2.84
Rot. Bonds9

About ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate

ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate (PubChem CID 108932260) has the molecular formula C21H23FN2O5 and a molecular weight of 402.42 g/mol. Its IUPAC name is ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate
PubChem CID108932260
Molecular FormulaC21H23FN2O5
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Nameethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN2O5/c1-2-28-21(27)29-18-10-6-16(7-11-18)20(26)24-13-3-12-23-19(25)14-15-4-8-17(22)9-5-15/h4-11H,2-3,12-14H2,1H3,(H,23,25)(H,24,26)
InChIKeyLEVAPUGDQPTJJM-UHFFFAOYSA-N
XLogP2.84
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-[3-(3-fluorophenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate
CID 108932397
ethyl [4-[3-[[2-(2-methoxyethoxy)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932364
ethyl [4-[3-[(2-thiophen-2-ylacetyl)amino]propylcarbamoyl]phenyl] carbonate
CID 108932322
[4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
CID 108932305
ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate
CID 108932315
ethyl [4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] carbonate
CID 108929880
ethyl [4-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932308
ethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate
CID 108932363
[4-[2-(ethoxycarbonylamino)ethylcarbamoyl]phenyl] ethyl carbonate
CID 108570522
ethyl [4-[[4-[3-(4-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931413
ethyl [4-[3-[[4-(methanesulfonamido)benzoyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932294
ethyl [4-[2-[(2-fluorobenzoyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108537531

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate (CID 108932260) is ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)Cc2ccc(F)cc2)cc1.
What is the InChIKey of ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate?
The InChIKey is LEVAPUGDQPTJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5/c1-2-28-21(27)29-18-10-6-16(7-11-18)20(26)24-13-3-12-23-19(25)14-15-4-8-17(22)9-5-15/h4-11H,2-3,12-14H2,1H3,(H,23,25)(H,24,26).
What are the key properties of ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate?
ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate has a molecular weight of 402.42 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate is sourced from PubChem (CID 108932260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).