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

C23H28N2O6 — CID 108932305

IUPAC[4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)COc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C23H28N2O6/c1-4-29-23(28)31-19-10-7-18(8-11-19)22(27)25-13-5-12-24-21(26)15-30-20-9-6-16(2)17(3)14-20/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyQDLBVPKAQSHUJT-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.15
Rot. Bonds10

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

[4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate (PubChem CID 108932305) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is [4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
PubChem CID108932305
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name[4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)COc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C23H28N2O6/c1-4-29-23(28)31-19-10-7-18(8-11-19)22(27)25-13-5-12-24-21(26)15-30-20-9-6-16(2)17(3)14-20/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyQDLBVPKAQSHUJT-UHFFFAOYSA-N
XLogP3.15
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.15
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-[[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
ethyl [4-[2-[(2-phenoxyacetyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108929821
ethyl [4-[3-[[2-(2-methoxyethoxy)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932364
N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propyl]pyridine-4-carboxamide
CID 2987876
2-(3,4-dimethylphenoxy)-N-[8-[[2-(3,4-dimethylphenoxy)acetyl]amino]octyl]acetamide
CID 17233359
ethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate
CID 60624626
ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932260
ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate
CID 108932315
ethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate
CID 108932363
N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 55545672
ethyl [4-[3-[3-(3-methoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] carbonate
CID 108932396

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate (CID 108932305) is [4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)COc2ccc(C)c(C)c2)cc1.
What is the InChIKey of [4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate?
The InChIKey is QDLBVPKAQSHUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-4-29-23(28)31-19-10-7-18(8-11-19)22(27)25-13-5-12-24-21(26)15-30-20-9-6-16(2)17(3)14-20/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of [4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate?
[4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate has a molecular weight of 428.49 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108932305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).