[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-formylphenoxy)acetate

C22H24N2O6 — CID 8808978

IUPAC[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-formylphenoxy)acetate
SMILESCCN(CC)C(=O)c1cccc(NC(=O)COC(=O)COc2ccc(C=O)cc2)c1
InChIInChI=1S/C22H24N2O6/c1-3-24(4-2)22(28)17-6-5-7-18(12-17)23-20(26)14-30-21(27)15-29-19-10-8-16(13-25)9-11-19/h5-13H,3-4,14-15H2,1-2H3,(H,23,26)
InChIKeyFQFYKSOUPSUBAB-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.54
Rot. Bonds10

About [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-formylphenoxy)acetate

[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-formylphenoxy)acetate (PubChem CID 8808978) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-formylphenoxy)acetate.

Molecular Properties

Compound Name[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-formylphenoxy)acetate
PubChem CID8808978
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-formylphenoxy)acetate
SMILESCCN(CC)C(=O)c1cccc(NC(=O)COC(=O)COc2ccc(C=O)cc2)c1
InChIInChI=1S/C22H24N2O6/c1-3-24(4-2)22(28)17-6-5-7-18(12-17)23-20(26)14-30-21(27)15-29-19-10-8-16(13-25)9-11-19/h5-13H,3-4,14-15H2,1-2H3,(H,23,26)
InChIKeyFQFYKSOUPSUBAB-UHFFFAOYSA-N
XLogP2.54
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-3-[[2-(3-formylphenoxy)acetyl]amino]benzamide
CID 60607023
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxyacetate
CID 9230199
N,N-diethyl-3-[[2-(4-propoxyphenoxy)acetyl]amino]benzamide
CID 78775457
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
CID 8579079
3-[[2-(3-bromophenoxy)acetyl]amino]-N,N-diethylbenzamide
CID 27875323
4-O-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 9015295
3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N,N-diethylbenzamide
CID 17194482
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 8579572
3-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-N,N-diethylbenzamide
CID 9229534
3-[(2-phenoxyacetyl)amino]-N,N-dipropylbenzamide
CID 26162248
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 9007671
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-formylphenoxy)acetate
CID 2524029

Frequently Asked Questions

What is the IUPAC name of [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-formylphenoxy)acetate?
The IUPAC name of [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-formylphenoxy)acetate (CID 8808978) is [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-formylphenoxy)acetate.
What is the SMILES notation for [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-formylphenoxy)acetate?
The canonical SMILES for [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-formylphenoxy)acetate is CCN(CC)C(=O)c1cccc(NC(=O)COC(=O)COc2ccc(C=O)cc2)c1.
What is the InChIKey of [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-formylphenoxy)acetate?
The InChIKey is FQFYKSOUPSUBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-3-24(4-2)22(28)17-6-5-7-18(12-17)23-20(26)14-30-21(27)15-29-19-10-8-16(13-25)9-11-19/h5-13H,3-4,14-15H2,1-2H3,(H,23,26).
What are the key properties of [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-formylphenoxy)acetate?
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-formylphenoxy)acetate has a molecular weight of 412.44 g/mol, XLogP of 2.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-formylphenoxy)acetate is sourced from PubChem (CID 8808978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).