[2-oxo-2-(propylcarbamoylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate

C21H22N2O6 — CID 7807585

IUPAC[2-oxo-2-(propylcarbamoylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate
SMILESCCCNC(=O)NC(=O)COC(=O)c1ccc(-c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C21H22N2O6/c1-3-12-22-21(27)23-19(25)13-28-20(26)17-6-4-15(5-7-17)16-8-10-18(11-9-16)29-14(2)24/h4-11H,3,12-13H2,1-2H3,(H2,22,23,25,27)
InChIKeyMESAENONQYQUDH-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.67
Rot. Bonds7

About [2-oxo-2-(propylcarbamoylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate

[2-oxo-2-(propylcarbamoylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate (PubChem CID 7807585) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-oxo-2-(propylcarbamoylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(propylcarbamoylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate
PubChem CID7807585
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[2-oxo-2-(propylcarbamoylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate
SMILESCCCNC(=O)NC(=O)COC(=O)c1ccc(-c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C21H22N2O6/c1-3-12-22-21(27)23-19(25)13-28-20(26)17-6-4-15(5-7-17)16-8-10-18(11-9-16)29-14(2)24/h4-11H,3,12-13H2,1-2H3,(H2,22,23,25,27)
InChIKeyMESAENONQYQUDH-UHFFFAOYSA-N
XLogP2.67
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propylcarbamoylamino)ethyl] 4-ethylbenzoate
CID 2607035
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-(difluoromethoxy)benzoate
CID 2612537
[2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate
CID 7373706
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 16520375
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
[2-(butylcarbamoylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 26728415
[2-oxo-2-(propylcarbamoylamino)ethyl] 6-chloropyridine-3-carboxylate
CID 2589684
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-methoxybenzoate
CID 7703073
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(4-phenylphenyl)acetate
CID 7704066
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 2544848
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619206
[2-(3-methylanilino)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 7373696

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate?
The IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate (CID 7807585) is [2-oxo-2-(propylcarbamoylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate.
What is the SMILES notation for [2-oxo-2-(propylcarbamoylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate?
The canonical SMILES for [2-oxo-2-(propylcarbamoylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate is CCCNC(=O)NC(=O)COC(=O)c1ccc(-c2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of [2-oxo-2-(propylcarbamoylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate?
The InChIKey is MESAENONQYQUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-3-12-22-21(27)23-19(25)13-28-20(26)17-6-4-15(5-7-17)16-8-10-18(11-9-16)29-14(2)24/h4-11H,3,12-13H2,1-2H3,(H2,22,23,25,27).
What are the key properties of [2-oxo-2-(propylcarbamoylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate?
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate has a molecular weight of 398.42 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylcarbamoylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate is sourced from PubChem (CID 7807585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).