[3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate

C20H22N2O5 — CID 108537486

IUPAC[3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCNC(=O)CCOc2ccccc2)c1
InChIInChI=1S/C20H22N2O5/c1-15(23)27-18-9-5-6-16(14-18)20(25)22-12-11-21-19(24)10-13-26-17-7-3-2-4-8-17/h2-9,14H,10-13H2,1H3,(H,21,24)(H,22,25)
InChIKeyGXIIEKWZDHRRRQ-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.93
Rot. Bonds9

About [3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate

[3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate (PubChem CID 108537486) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate
PubChem CID108537486
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCNC(=O)CCOc2ccccc2)c1
InChIInChI=1S/C20H22N2O5/c1-15(23)27-18-9-5-6-16(14-18)20(25)22-12-11-21-19(24)10-13-26-17-7-3-2-4-8-17/h2-9,14H,10-13H2,1H3,(H,21,24)(H,22,25)
InChIKeyGXIIEKWZDHRRRQ-UHFFFAOYSA-N
XLogP1.93
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[2-(3-phenoxypropanoylamino)ethyl]benzamide
CID 108539227
3,4-dimethyl-N-[2-(3-phenoxypropanoylamino)ethyl]benzamide
CID 108542336
[3-[2-[3-(2-fluorophenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate
CID 108926954
[3-(3-oxobutylcarbamoyl)phenyl] acetate
CID 142810993
3-methyl-N-[2-(4-phenoxybutanoylamino)ethyl]benzamide
CID 108541759
[3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate
CID 108926944
3-fluoro-4-methyl-N-[2-(3-phenoxypropanoylamino)ethyl]benzamide
CID 35350696
[3-[2-[3-(4-methylphenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate
CID 108537502
[3-[2-[(3-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537519
N-(2-acetamidoethyl)-3-phenoxypropanamide
CID 46684252
[3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537513
[3-[3-[3-(2-chlorophenyl)propanoylamino]propylcarbamoyl]phenyl] acetate
CID 108929475

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate (CID 108537486) is [3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCCNC(=O)CCOc2ccccc2)c1.
What is the InChIKey of [3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate?
The InChIKey is GXIIEKWZDHRRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-15(23)27-18-9-5-6-16(14-18)20(25)22-12-11-21-19(24)10-13-26-17-7-3-2-4-8-17/h2-9,14H,10-13H2,1H3,(H,21,24)(H,22,25).
What are the key properties of [3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate?
[3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate has a molecular weight of 370.41 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108537486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).