[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate

C19H16BrN3O4 — CID 46791832

IUPAC[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1cccc(Br)c1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C19H16BrN3O4/c1-12(18(25)23-16-8-3-2-5-14(16)10-21)27-17(24)11-22-19(26)13-6-4-7-15(20)9-13/h2-9,12H,11H2,1H3,(H,22,26)(H,23,25)
InChIKeyBRIBNDIYQPNREX-UHFFFAOYSA-N
MW430.26 g/mol
LogP2.62
Rot. Bonds6

About [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate (PubChem CID 46791832) has the molecular formula C19H16BrN3O4 and a molecular weight of 430.26 g/mol. Its IUPAC name is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
PubChem CID46791832
Molecular FormulaC19H16BrN3O4
Molecular Weight430.26 g/mol
Exact Mass429.03
IUPAC Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1cccc(Br)c1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C19H16BrN3O4/c1-12(18(25)23-16-8-3-2-5-14(16)10-21)27-17(24)11-22-19(26)13-6-4-7-15(20)9-13/h2-9,12H,11H2,1H3,(H,22,26)(H,23,25)
InChIKeyBRIBNDIYQPNREX-UHFFFAOYSA-N
XLogP2.62
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate with MolForge

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Related Compounds

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882309
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 42969052
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 55419450
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 55320583
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 55419429
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 46629420
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663099
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363856
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 55419495
N-benzyl-3-[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]oxybenzamide
CID 9253400
N-benzyl-3-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]oxybenzamide
CID 9253397

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate?
The IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate (CID 46791832) is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate.
What is the SMILES notation for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate?
The canonical SMILES for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate is CC(OC(=O)CNC(=O)c1cccc(Br)c1)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate?
The InChIKey is BRIBNDIYQPNREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O4/c1-12(18(25)23-16-8-3-2-5-14(16)10-21)27-17(24)11-22-19(26)13-6-4-7-15(20)9-13/h2-9,12H,11H2,1H3,(H,22,26)(H,23,25).
What are the key properties of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate?
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate has a molecular weight of 430.26 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate is sourced from PubChem (CID 46791832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).