[3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate

C19H19BrN2O4 — CID 108926944

IUPAC[3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCNC(=O)Cc2ccccc2Br)c1
InChIInChI=1S/C19H19BrN2O4/c1-13(23)26-16-7-4-6-15(11-16)19(25)22-10-9-21-18(24)12-14-5-2-3-8-17(14)20/h2-8,11H,9-10,12H2,1H3,(H,21,24)(H,22,25)
InChIKeyJBJAUQIVIVVATF-UHFFFAOYSA-N
MW419.28 g/mol
LogP2.46
Rot. Bonds7

About [3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate

[3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate (PubChem CID 108926944) has the molecular formula C19H19BrN2O4 and a molecular weight of 419.28 g/mol. Its IUPAC name is [3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate
PubChem CID108926944
Molecular FormulaC19H19BrN2O4
Molecular Weight419.28 g/mol
Exact Mass418.05
IUPAC Name[3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCNC(=O)Cc2ccccc2Br)c1
InChIInChI=1S/C19H19BrN2O4/c1-13(23)26-16-7-4-6-15(11-16)19(25)22-10-9-21-18(24)12-14-5-2-3-8-17(14)20/h2-8,11H,9-10,12H2,1H3,(H,21,24)(H,22,25)
InChIKeyJBJAUQIVIVVATF-UHFFFAOYSA-N
XLogP2.46
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-[[2-(2-bromophenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928432
[3-[2-[3-(2-fluorophenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate
CID 108926954
[3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate
CID 108537486
[3-[2-[(3-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537519
[3-(3-oxobutylcarbamoyl)phenyl] acetate
CID 142810993
[3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537513
3-[(2-bromophenyl)methoxy]-N-propylbenzamide
CID 13176426
[3-(pentylcarbamoyl)phenyl] acetate
CID 89122347
[3-[2-[3-(4-methylphenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate
CID 108537502
[3-[3-[3-(2-chlorophenyl)propanoylamino]propylcarbamoyl]phenyl] acetate
CID 108929475
[3-[2-(ethylsulfonylamino)ethylcarbamoyl]phenyl] acetate
CID 108570460
[3-[3-[(2-hydroxybenzoyl)amino]propylcarbamoyl]phenyl] acetate
CID 108929360

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate (CID 108926944) is [3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCCNC(=O)Cc2ccccc2Br)c1.
What is the InChIKey of [3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate?
The InChIKey is JBJAUQIVIVVATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4/c1-13(23)26-16-7-4-6-15(11-16)19(25)22-10-9-21-18(24)12-14-5-2-3-8-17(14)20/h2-8,11H,9-10,12H2,1H3,(H,21,24)(H,22,25).
What are the key properties of [3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate?
[3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate has a molecular weight of 419.28 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108926944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).