(E)-3-(4-bromoanilino)-N-(4-bromophenyl)but-2-enamide

C16H14Br2N2O — CID 134835204

IUPAC(E)-3-(4-bromoanilino)-N-(4-bromophenyl)but-2-enamide
SMILESC/C(=C\C(=O)Nc1ccc(Br)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H14Br2N2O/c1-11(19-14-6-2-12(17)3-7-14)10-16(21)20-15-8-4-13(18)5-9-15/h2-10,19H,1H3,(H,20,21)/b11-10+
InChIKeyUSKNGCVYPFOTFE-ZHACJKMWSA-N
MW410.11 g/mol
LogP5.17
Rot. Bonds4

About (E)-3-(4-bromoanilino)-N-(4-bromophenyl)but-2-enamide

(E)-3-(4-bromoanilino)-N-(4-bromophenyl)but-2-enamide (PubChem CID 134835204) has the molecular formula C16H14Br2N2O and a molecular weight of 410.11 g/mol. Its IUPAC name is (E)-3-(4-bromoanilino)-N-(4-bromophenyl)but-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromoanilino)-N-(4-bromophenyl)but-2-enamide
PubChem CID134835204
Molecular FormulaC16H14Br2N2O
Molecular Weight410.11 g/mol
Exact Mass407.95
IUPAC Name(E)-3-(4-bromoanilino)-N-(4-bromophenyl)but-2-enamide
SMILESC/C(=C\C(=O)Nc1ccc(Br)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H14Br2N2O/c1-11(19-14-6-2-12(17)3-7-14)10-16(21)20-15-8-4-13(18)5-9-15/h2-10,19H,1H3,(H,20,21)/b11-10+
InChIKeyUSKNGCVYPFOTFE-ZHACJKMWSA-N
XLogP5.17
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.11
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 1276376
(Z)-4-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]anilino]pent-3-en-2-one
CID 7707922
(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 5408042
(Z)-N-(4-bromophenyl)-3-(dimethylamino)prop-2-enamide
CID 20850493
(E)-3-(3-bromo-4-chloroanilino)-1-(4-bromophenyl)but-2-en-1-one
CID 39346904
(Z)-N-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide
CID 71511657
(E)-3-(3-bromoanilino)-1-(4-bromophenyl)but-2-en-1-one
CID 39346840
N-(3,5-dibromophenyl)-3-methylbut-2-enamide
CID 164647677
2-bromo-N-(4-bromophenyl)but-2-enamide
CID 54554257
(4-bromophenyl)urea
CID 16074
(E)-3-anilinobut-2-enoic acid
CID 89350388
(Z)-3-(4-acetylanilino)but-2-enoic acid
CID 21432846

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromoanilino)-N-(4-bromophenyl)but-2-enamide?
The IUPAC name of (E)-3-(4-bromoanilino)-N-(4-bromophenyl)but-2-enamide (CID 134835204) is (E)-3-(4-bromoanilino)-N-(4-bromophenyl)but-2-enamide.
What is the SMILES notation for (E)-3-(4-bromoanilino)-N-(4-bromophenyl)but-2-enamide?
The canonical SMILES for (E)-3-(4-bromoanilino)-N-(4-bromophenyl)but-2-enamide is C/C(=C\C(=O)Nc1ccc(Br)cc1)Nc1ccc(Br)cc1.
What is the InChIKey of (E)-3-(4-bromoanilino)-N-(4-bromophenyl)but-2-enamide?
The InChIKey is USKNGCVYPFOTFE-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H14Br2N2O/c1-11(19-14-6-2-12(17)3-7-14)10-16(21)20-15-8-4-13(18)5-9-15/h2-10,19H,1H3,(H,20,21)/b11-10+.
What are the key properties of (E)-3-(4-bromoanilino)-N-(4-bromophenyl)but-2-enamide?
(E)-3-(4-bromoanilino)-N-(4-bromophenyl)but-2-enamide has a molecular weight of 410.11 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromoanilino)-N-(4-bromophenyl)but-2-enamide is sourced from PubChem (CID 134835204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).