ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate

C23H28N2O6 — CID 108932315

IUPACethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)CCCOc2ccccc2)cc1
InChIInChI=1S/C23H28N2O6/c1-2-29-23(28)31-20-13-11-18(12-14-20)22(27)25-16-7-15-24-21(26)10-6-17-30-19-8-4-3-5-9-19/h3-5,8-9,11-14H,2,6-7,10,15-17H2,1H3,(H,24,26)(H,25,27)
InChIKeyJVIRXIKFGZAGPR-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.32
Rot. Bonds12

About ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate

ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate (PubChem CID 108932315) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate
PubChem CID108932315
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Nameethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)CCCOc2ccccc2)cc1
InChIInChI=1S/C23H28N2O6/c1-2-29-23(28)31-20-13-11-18(12-14-20)22(27)25-16-7-15-24-21(26)10-6-17-30-19-8-4-3-5-9-19/h3-5,8-9,11-14H,2,6-7,10,15-17H2,1H3,(H,24,26)(H,25,27)
InChIKeyJVIRXIKFGZAGPR-UHFFFAOYSA-N
XLogP3.32
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.32
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-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propylcarbamoyl]phenyl] ethyl carbonate
CID 108932313
ethyl [4-[3-[[2-(2-methoxyethoxy)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932364
ethyl [4-[3-[3-(3-methoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate
CID 108932396
ethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate
CID 108932363
[4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
CID 108932305
ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932260
ethyl [4-[3-[3-(3-fluorophenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate
CID 108932397
ethyl [4-[[2-(3-phenoxypropanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931650
ethyl [4-[3-[(2-thiophen-2-ylacetyl)amino]propylcarbamoyl]phenyl] carbonate
CID 108932322
ethyl [4-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932308
ethyl [4-[2-[[2-(4-methylphenoxy)acetyl]amino]ethylcarbamoyl]phenyl] carbonate
CID 108929834

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate (CID 108932315) is ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)CCCOc2ccccc2)cc1.
What is the InChIKey of ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate?
The InChIKey is JVIRXIKFGZAGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-2-29-23(28)31-20-13-11-18(12-14-20)22(27)25-16-7-15-24-21(26)10-6-17-30-19-8-4-3-5-9-19/h3-5,8-9,11-14H,2,6-7,10,15-17H2,1H3,(H,24,26)(H,25,27).
What are the key properties of ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate?
ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate has a molecular weight of 428.49 g/mol, XLogP of 3.32, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate is sourced from PubChem (CID 108932315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).