[1-(benzylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate

C20H20BrNO4 — CID 55306428

IUPAC[1-(benzylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
SMILESCC(OC(=O)CCC(=O)c1ccc(Br)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H20BrNO4/c1-14(20(25)22-13-15-5-3-2-4-6-15)26-19(24)12-11-18(23)16-7-9-17(21)10-8-16/h2-10,14H,11-13H2,1H3,(H,22,25)
InChIKeyGIFRFEXCGVBLPP-UHFFFAOYSA-N
MW418.29 g/mol
LogP3.66
Rot. Bonds8

About [1-(benzylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate

[1-(benzylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate (PubChem CID 55306428) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
PubChem CID55306428
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC Name[1-(benzylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
SMILESCC(OC(=O)CCC(=O)c1ccc(Br)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H20BrNO4/c1-14(20(25)22-13-15-5-3-2-4-6-15)26-19(24)12-11-18(23)16-7-9-17(21)10-8-16/h2-10,14H,11-13H2,1H3,(H,22,25)
InChIKeyGIFRFEXCGVBLPP-UHFFFAOYSA-N
XLogP3.66
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-(benzylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
CID 7132411
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764294
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 8570166
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-oxo-4-(4-phenylphenyl)butanoate
CID 8971634
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306348
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959252
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 46794502
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128447
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
CID 55418387
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-oxo-4-(4-phenylphenyl)butanoate
CID 9061512
[(2R)-1-anilino-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2521332
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55524308

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate?
The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate (CID 55306428) is [1-(benzylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate.
What is the SMILES notation for [1-(benzylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate?
The canonical SMILES for [1-(benzylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate is CC(OC(=O)CCC(=O)c1ccc(Br)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of [1-(benzylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate?
The InChIKey is GIFRFEXCGVBLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO4/c1-14(20(25)22-13-15-5-3-2-4-6-15)26-19(24)12-11-18(23)16-7-9-17(21)10-8-16/h2-10,14H,11-13H2,1H3,(H,22,25).
What are the key properties of [1-(benzylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate?
[1-(benzylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate has a molecular weight of 418.29 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate is sourced from PubChem (CID 55306428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).