ethyl [4-[2-[3-(2-methoxyphenyl)propanoylamino]ethylcarbamoyl]phenyl] carbonate

C22H26N2O6 — CID 108929853

IUPACethyl [4-[2-[3-(2-methoxyphenyl)propanoylamino]ethylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCNC(=O)CCc2ccccc2OC)cc1
InChIInChI=1S/C22H26N2O6/c1-3-29-22(27)30-18-11-8-17(9-12-18)21(26)24-15-14-23-20(25)13-10-16-6-4-5-7-19(16)28-2/h4-9,11-12H,3,10,13-15H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyHUPOVJYFHQKYSL-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.71
Rot. Bonds10

About ethyl [4-[2-[3-(2-methoxyphenyl)propanoylamino]ethylcarbamoyl]phenyl] carbonate

ethyl [4-[2-[3-(2-methoxyphenyl)propanoylamino]ethylcarbamoyl]phenyl] carbonate (PubChem CID 108929853) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl [4-[2-[3-(2-methoxyphenyl)propanoylamino]ethylcarbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[2-[3-(2-methoxyphenyl)propanoylamino]ethylcarbamoyl]phenyl] carbonate
PubChem CID108929853
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Nameethyl [4-[2-[3-(2-methoxyphenyl)propanoylamino]ethylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCNC(=O)CCc2ccccc2OC)cc1
InChIInChI=1S/C22H26N2O6/c1-3-29-22(27)30-18-11-8-17(9-12-18)21(26)24-15-14-23-20(25)13-10-16-6-4-5-7-19(16)28-2/h4-9,11-12H,3,10,13-15H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyHUPOVJYFHQKYSL-UHFFFAOYSA-N
XLogP2.71
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.71
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
ethyl [4-[3-[3-(3-methoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate
CID 108932396
ethyl [4-[4-[3-(2-methoxyphenyl)propanoylamino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930449
N-[3-[2-(2-methoxyphenyl)ethylamino]-3-oxopropyl]benzamide
CID 17427984
ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate
CID 108932315
ethyl [4-[2-[[2-(4-methylphenoxy)acetyl]amino]ethylcarbamoyl]phenyl] carbonate
CID 108929834
[4-[2-(ethoxycarbonylamino)ethylcarbamoyl]phenyl] ethyl carbonate
CID 108570522
ethyl [4-[2-[(2-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108537547
ethyl [4-[[2-[[[2-(2-methoxyphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931695
N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzamide
CID 8911194
ethyl [4-[2-[(2-fluorobenzoyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108537531
ethyl [4-[3-[3-(3-fluorophenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate
CID 108932397

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[2-[3-(2-methoxyphenyl)propanoylamino]ethylcarbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[2-[3-(2-methoxyphenyl)propanoylamino]ethylcarbamoyl]phenyl] carbonate (CID 108929853) is ethyl [4-[2-[3-(2-methoxyphenyl)propanoylamino]ethylcarbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[2-[3-(2-methoxyphenyl)propanoylamino]ethylcarbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[2-[3-(2-methoxyphenyl)propanoylamino]ethylcarbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NCCNC(=O)CCc2ccccc2OC)cc1.
What is the InChIKey of ethyl [4-[2-[3-(2-methoxyphenyl)propanoylamino]ethylcarbamoyl]phenyl] carbonate?
The InChIKey is HUPOVJYFHQKYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-3-29-22(27)30-18-11-8-17(9-12-18)21(26)24-15-14-23-20(25)13-10-16-6-4-5-7-19(16)28-2/h4-9,11-12H,3,10,13-15H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of ethyl [4-[2-[3-(2-methoxyphenyl)propanoylamino]ethylcarbamoyl]phenyl] carbonate?
ethyl [4-[2-[3-(2-methoxyphenyl)propanoylamino]ethylcarbamoyl]phenyl] carbonate has a molecular weight of 414.46 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[2-[3-(2-methoxyphenyl)propanoylamino]ethylcarbamoyl]phenyl] carbonate is sourced from PubChem (CID 108929853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).