[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-(N-benzoyl-2-hydroxyanilino)phenyl]acetate

C35H35N3O6 — CID 91149784

IUPAC[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-(N-benzoyl-2-hydroxyanilino)phenyl]acetate
SMILESCCNC(=O)C(COC(=O)Cc1ccc(N(C(=O)c2ccccc2)c2ccccc2O)cc1)(C(=O)NCC)c1ccccc1
InChIInChI=1S/C35H35N3O6/c1-3-36-33(42)35(34(43)37-4-2,27-15-9-6-10-16-27)24-44-31(40)23-25-19-21-28(22-20-25)38(29-17-11-12-18-30(29)39)32(41)26-13-7-5-8-14-26/h5-22,39H,3-4,23-24H2,1-2H3,(H,36,42)(H,37,43)
InChIKeyGQJJRRRQBHXRQX-UHFFFAOYSA-N
MW593.68 g/mol
LogP4.67
Rot. Bonds12

About [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-(N-benzoyl-2-hydroxyanilino)phenyl]acetate

[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-(N-benzoyl-2-hydroxyanilino)phenyl]acetate (PubChem CID 91149784) has the molecular formula C35H35N3O6 and a molecular weight of 593.68 g/mol. Its IUPAC name is [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-(N-benzoyl-2-hydroxyanilino)phenyl]acetate.

Molecular Properties

Compound Name[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-(N-benzoyl-2-hydroxyanilino)phenyl]acetate
PubChem CID91149784
Molecular FormulaC35H35N3O6
Molecular Weight593.68 g/mol
Exact Mass593.25
IUPAC Name[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-(N-benzoyl-2-hydroxyanilino)phenyl]acetate
SMILESCCNC(=O)C(COC(=O)Cc1ccc(N(C(=O)c2ccccc2)c2ccccc2O)cc1)(C(=O)NCC)c1ccccc1
InChIInChI=1S/C35H35N3O6/c1-3-36-33(42)35(34(43)37-4-2,27-15-9-6-10-16-27)24-44-31(40)23-25-19-21-28(22-20-25)38(29-17-11-12-18-30(29)39)32(41)26-13-7-5-8-14-26/h5-22,39H,3-4,23-24H2,1-2H3,(H,36,42)(H,37,43)
InChIKeyGQJJRRRQBHXRQX-UHFFFAOYSA-N
XLogP4.67
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.68
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] acetate
CID 141073730
[4-[2-[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 23641410
[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-[3-methoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetate
CID 91400619
[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[3-pyrrolidin-1-yl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 23641309
[4-[2-oxo-2-[3-oxo-2-phenyl-3-(2,2,2-trifluoroethylamino)-2-(2,2,2-trifluoroethylcarbamoyl)propoxy]ethyl]phenyl] 2-phenyl-5-(trifluoromethyl)benzoate
CID 139973457
methyl 2-[4-(N-(2-chloroacetyl)anilino)phenyl]acetate
CID 70059484
[3-oxo-2-phenyl-3-(propylamino)-2-(propylcarbamoyl)propyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 57465404
[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 57465405
ethyl 2-phenylacetate
CID 7590
[carbamoyloxy(diphenyl)methyl] N-ethylcarbamate
CID 164942360
N-ethylbenzamide
CID 160772566
2-phenylpropan-2-yl carbamate;propane
CID 175117543

Frequently Asked Questions

What is the IUPAC name of [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-(N-benzoyl-2-hydroxyanilino)phenyl]acetate?
The IUPAC name of [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-(N-benzoyl-2-hydroxyanilino)phenyl]acetate (CID 91149784) is [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-(N-benzoyl-2-hydroxyanilino)phenyl]acetate.
What is the SMILES notation for [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-(N-benzoyl-2-hydroxyanilino)phenyl]acetate?
The canonical SMILES for [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-(N-benzoyl-2-hydroxyanilino)phenyl]acetate is CCNC(=O)C(COC(=O)Cc1ccc(N(C(=O)c2ccccc2)c2ccccc2O)cc1)(C(=O)NCC)c1ccccc1.
What is the InChIKey of [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-(N-benzoyl-2-hydroxyanilino)phenyl]acetate?
The InChIKey is GQJJRRRQBHXRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O6/c1-3-36-33(42)35(34(43)37-4-2,27-15-9-6-10-16-27)24-44-31(40)23-25-19-21-28(22-20-25)38(29-17-11-12-18-30(29)39)32(41)26-13-7-5-8-14-26/h5-22,39H,3-4,23-24H2,1-2H3,(H,36,42)(H,37,43).
What are the key properties of [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-(N-benzoyl-2-hydroxyanilino)phenyl]acetate?
[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-(N-benzoyl-2-hydroxyanilino)phenyl]acetate has a molecular weight of 593.68 g/mol, XLogP of 4.67, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-(N-benzoyl-2-hydroxyanilino)phenyl]acetate is sourced from PubChem (CID 91149784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).