2-amino-2-(4-bromoanilino)-4-oxo-3-phenylbut-3-enamide

C16H14BrN3O2 — CID 122657690

IUPAC2-amino-2-(4-bromoanilino)-4-oxo-3-phenylbut-3-enamide
SMILESNC(=O)C(N)(Nc1ccc(Br)cc1)C(=C=O)c1ccccc1
InChIInChI=1S/C16H14BrN3O2/c17-12-6-8-13(9-7-12)20-16(19,15(18)22)14(10-21)11-4-2-1-3-5-11/h1-9,20H,19H2,(H2,18,22)
InChIKeyQGMIUKRDPWUFSR-UHFFFAOYSA-N
MW360.21 g/mol
LogP1.92
Rot. Bonds5

About 2-amino-2-(4-bromoanilino)-4-oxo-3-phenylbut-3-enamide

2-amino-2-(4-bromoanilino)-4-oxo-3-phenylbut-3-enamide (PubChem CID 122657690) has the molecular formula C16H14BrN3O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is 2-amino-2-(4-bromoanilino)-4-oxo-3-phenylbut-3-enamide.

Molecular Properties

Compound Name2-amino-2-(4-bromoanilino)-4-oxo-3-phenylbut-3-enamide
PubChem CID122657690
Molecular FormulaC16H14BrN3O2
Molecular Weight360.21 g/mol
Exact Mass359.03
IUPAC Name2-amino-2-(4-bromoanilino)-4-oxo-3-phenylbut-3-enamide
SMILESNC(=O)C(N)(Nc1ccc(Br)cc1)C(=C=O)c1ccccc1
InChIInChI=1S/C16H14BrN3O2/c17-12-6-8-13(9-7-12)20-16(19,15(18)22)14(10-21)11-4-2-1-3-5-11/h1-9,20H,19H2,(H2,18,22)
InChIKeyQGMIUKRDPWUFSR-UHFFFAOYSA-N
XLogP1.92
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-3-oxo-2-phenylprop-2-enamide
CID 176534523
2-benzyl-2-(4-bromoanilino)butanamide
CID 79008847
2-(4-bromoanilino)-2-(2-bromophenyl)propanamide
CID 60991854
N-(4-bromophenyl)-2-oxo-2-phenylacetamide
CID 15620422
(4-bromophenyl)urea
CID 16074
2-anilino-2-(4-bromophenyl)propanoic acid
CID 60990809
(E)-3-(4-bromoanilino)-1-phenylprop-2-en-1-one
CID 2244710
N-[(1S)-1-(4-bromoanilino)-2-oxo-2-phenylethyl]thiophene-2-carboxamide
CID 985107
N-[1-(4-bromoanilino)-2-oxo-2-phenylethyl]thiophene-2-carboxamide
CID 3109865
2-(4-bromoanilino)-2-pyridin-4-ylpropanamide
CID 54891362
2-(4-bromoanilino)-2-(4-chlorophenyl)propanamide
CID 60991718
N'-(4-bromophenyl)-2,2-dimethyl-N-phenylpropanediamide
CID 108967157

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-bromoanilino)-4-oxo-3-phenylbut-3-enamide?
The IUPAC name of 2-amino-2-(4-bromoanilino)-4-oxo-3-phenylbut-3-enamide (CID 122657690) is 2-amino-2-(4-bromoanilino)-4-oxo-3-phenylbut-3-enamide.
What is the SMILES notation for 2-amino-2-(4-bromoanilino)-4-oxo-3-phenylbut-3-enamide?
The canonical SMILES for 2-amino-2-(4-bromoanilino)-4-oxo-3-phenylbut-3-enamide is NC(=O)C(N)(Nc1ccc(Br)cc1)C(=C=O)c1ccccc1.
What is the InChIKey of 2-amino-2-(4-bromoanilino)-4-oxo-3-phenylbut-3-enamide?
The InChIKey is QGMIUKRDPWUFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2/c17-12-6-8-13(9-7-12)20-16(19,15(18)22)14(10-21)11-4-2-1-3-5-11/h1-9,20H,19H2,(H2,18,22).
What are the key properties of 2-amino-2-(4-bromoanilino)-4-oxo-3-phenylbut-3-enamide?
2-amino-2-(4-bromoanilino)-4-oxo-3-phenylbut-3-enamide has a molecular weight of 360.21 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-bromoanilino)-4-oxo-3-phenylbut-3-enamide is sourced from PubChem (CID 122657690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).