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

C23H28N2O6 — CID 108932396

IUPACethyl [4-[3-[3-(3-methoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)CCc2cccc(OC)c2)cc1
InChIInChI=1S/C23H28N2O6/c1-3-30-23(28)31-19-11-9-18(10-12-19)22(27)25-15-5-14-24-21(26)13-8-17-6-4-7-20(16-17)29-2/h4,6-7,9-12,16H,3,5,8,13-15H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyADWHKXKCHHTASB-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.10
Rot. Bonds11

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

ethyl [4-[3-[3-(3-methoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate (PubChem CID 108932396) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl [4-[3-[3-(3-methoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[3-[3-(3-methoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate
PubChem CID108932396
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Nameethyl [4-[3-[3-(3-methoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)CCc2cccc(OC)c2)cc1
InChIInChI=1S/C23H28N2O6/c1-3-30-23(28)31-19-11-9-18(10-12-19)22(27)25-15-5-14-24-21(26)13-8-17-6-4-7-20(16-17)29-2/h4,6-7,9-12,16H,3,5,8,13-15H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyADWHKXKCHHTASB-UHFFFAOYSA-N
XLogP3.10
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.10
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-[3-[3-(3-fluorophenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate
CID 108932397
ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate
CID 108932315
4-ethoxy-N-[3-(3-methoxyphenyl)propyl]benzamide
CID 95172520
ethyl [4-[3-[[2-(2-methoxyethoxy)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932364
ethyl [4-[2-[3-(2-methoxyphenyl)propanoylamino]ethylcarbamoyl]phenyl] carbonate
CID 108929853
N-(4-methoxybutyl)-3-(3-methoxyphenyl)propanamide
CID 110418006
ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate
CID 108929592
[4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
CID 108932305
3-(3-methoxyphenyl)-N-(3-phenylpropyl)propanamide
CID 127121905
ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932260
ethyl [4-[2-[(2-phenoxyacetyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108929821
3-(3-methoxyphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide
CID 108934905

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[3-[3-(3-methoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[3-[3-(3-methoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate (CID 108932396) is ethyl [4-[3-[3-(3-methoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[3-[3-(3-methoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[3-[3-(3-methoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)CCc2cccc(OC)c2)cc1.
What is the InChIKey of ethyl [4-[3-[3-(3-methoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate?
The InChIKey is ADWHKXKCHHTASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-3-30-23(28)31-19-11-9-18(10-12-19)22(27)25-15-5-14-24-21(26)13-8-17-6-4-7-20(16-17)29-2/h4,6-7,9-12,16H,3,5,8,13-15H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of ethyl [4-[3-[3-(3-methoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate?
ethyl [4-[3-[3-(3-methoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate has a molecular weight of 428.49 g/mol, XLogP of 3.10, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[3-[3-(3-methoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate is sourced from PubChem (CID 108932396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).