[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3-bromobenzoyl)amino]acetate

C22H25BrN2O4 — CID 27916949

IUPAC[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3-bromobenzoyl)amino]acetate
SMILESCC(C)c1ccc(CCNC(=O)COC(=O)CNC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C22H25BrN2O4/c1-15(2)17-8-6-16(7-9-17)10-11-24-20(26)14-29-21(27)13-25-22(28)18-4-3-5-19(23)12-18/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyVQAJUQAQDAARNG-UHFFFAOYSA-N
MW461.36 g/mol
LogP3.20
Rot. Bonds9

About [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3-bromobenzoyl)amino]acetate

[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3-bromobenzoyl)amino]acetate (PubChem CID 27916949) has the molecular formula C22H25BrN2O4 and a molecular weight of 461.36 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3-bromobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3-bromobenzoyl)amino]acetate
PubChem CID27916949
Molecular FormulaC22H25BrN2O4
Molecular Weight461.36 g/mol
Exact Mass460.10
IUPAC Name[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3-bromobenzoyl)amino]acetate
SMILESCC(C)c1ccc(CCNC(=O)COC(=O)CNC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C22H25BrN2O4/c1-15(2)17-8-6-16(7-9-17)10-11-24-20(26)14-29-21(27)13-25-22(28)18-4-3-5-19(23)12-18/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyVQAJUQAQDAARNG-UHFFFAOYSA-N
XLogP3.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3-bromobenzoyl)amino]acetate with MolForge

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Related Compounds

3-bromo-N-[2-oxo-2-[2-(4-propan-2-ylphenoxy)ethylamino]ethyl]benzamide
CID 60515632
3-[[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]amino]-N-propylbenzamide
CID 55897072
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(3-acetylphenoxy)acetate
CID 8840794
[2-[2-[[2-[2-[(3-methylbenzoyl)amino]acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 24980263
[2-oxo-2-(2-phenylethylamino)ethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 7881701
3-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]benzamide
CID 26775759
3-bromo-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide
CID 113100329
[2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate
CID 24557824
3-bromo-N-[2-(3-methylbutylamino)-2-oxoethyl]benzamide
CID 51162907
4-bromo-N-[3-oxo-3-[2-(4-propan-2-ylphenyl)ethylamino]propyl]benzamide
CID 24683750
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(4-fluorophenyl)acetate
CID 9198812
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7881831

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3-bromobenzoyl)amino]acetate?
The IUPAC name of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3-bromobenzoyl)amino]acetate (CID 27916949) is [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3-bromobenzoyl)amino]acetate.
What is the SMILES notation for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3-bromobenzoyl)amino]acetate?
The canonical SMILES for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3-bromobenzoyl)amino]acetate is CC(C)c1ccc(CCNC(=O)COC(=O)CNC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3-bromobenzoyl)amino]acetate?
The InChIKey is VQAJUQAQDAARNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O4/c1-15(2)17-8-6-16(7-9-17)10-11-24-20(26)14-29-21(27)13-25-22(28)18-4-3-5-19(23)12-18/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,24,26)(H,25,28).
What are the key properties of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3-bromobenzoyl)amino]acetate?
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3-bromobenzoyl)amino]acetate has a molecular weight of 461.36 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3-bromobenzoyl)amino]acetate is sourced from PubChem (CID 27916949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).