[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate

C21H23BrN2O4 — CID 55426216

IUPAC[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate
SMILESCc1ccccc1C(=O)NCCC(=O)OCC(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C21H23BrN2O4/c1-14-5-3-4-6-18(14)21(27)23-12-11-20(26)28-13-19(25)24-15(2)16-7-9-17(22)10-8-16/h3-10,15H,11-13H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyYLCQNBOMKVZLLY-UHFFFAOYSA-N
MW447.33 g/mol
LogP3.30
Rot. Bonds8

About [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate

[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate (PubChem CID 55426216) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate
PubChem CID55426216
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC Name[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate
SMILESCc1ccccc1C(=O)NCCC(=O)OCC(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C21H23BrN2O4/c1-14-5-3-4-6-18(14)21(27)23-12-11-20(26)28-13-19(25)24-15(2)16-7-9-17(22)10-8-16/h3-10,15H,11-13H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyYLCQNBOMKVZLLY-UHFFFAOYSA-N
XLogP3.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 9139940
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 42981504
2-methyl-N-[3-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-oxopropyl]benzamide
CID 9092093
[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate
CID 55541862
2-methyl-N-[3-oxo-3-(1-pyridin-4-ylethylamino)propyl]benzamide
CID 51231530
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661190
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-[(2-phenylacetyl)amino]propanoate
CID 55509058
2-methyl-N-[2-oxo-2-(1-phenylethylamino)ethyl]benzamide
CID 42702795
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8526313
N-[1-(4-bromophenyl)ethyl]-2-(2-methylphenyl)acetamide
CID 47106591
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)propanoate
CID 7909258
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(phenylcarbamoylamino)propanoate
CID 7805573

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate?
The IUPAC name of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate (CID 55426216) is [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate.
What is the SMILES notation for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate?
The canonical SMILES for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate is Cc1ccccc1C(=O)NCCC(=O)OCC(=O)NC(C)c1ccc(Br)cc1.
What is the InChIKey of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate?
The InChIKey is YLCQNBOMKVZLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-14-5-3-4-6-18(14)21(27)23-12-11-20(26)28-13-19(25)24-15(2)16-7-9-17(22)10-8-16/h3-10,15H,11-13H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate?
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate has a molecular weight of 447.33 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 55426216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).