N-[2-(2-bromoanilino)-2-oxoethyl]hexa-2,4-dienamide

C14H15BrN2O2 — CID 47101356

IUPACN-[2-(2-bromoanilino)-2-oxoethyl]hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C14H15BrN2O2/c1-2-3-4-9-13(18)16-10-14(19)17-12-8-6-5-7-11(12)15/h2-9H,10H2,1H3,(H,16,18)(H,17,19)
InChIKeyVQNQYRAOXGBWLB-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.64
Rot. Bonds5

About N-[2-(2-bromoanilino)-2-oxoethyl]hexa-2,4-dienamide

N-[2-(2-bromoanilino)-2-oxoethyl]hexa-2,4-dienamide (PubChem CID 47101356) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is N-[2-(2-bromoanilino)-2-oxoethyl]hexa-2,4-dienamide.

Molecular Properties

Compound NameN-[2-(2-bromoanilino)-2-oxoethyl]hexa-2,4-dienamide
PubChem CID47101356
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC NameN-[2-(2-bromoanilino)-2-oxoethyl]hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C14H15BrN2O2/c1-2-3-4-9-13(18)16-10-14(19)17-12-8-6-5-7-11(12)15/h2-9H,10H2,1H3,(H,16,18)(H,17,19)
InChIKeyVQNQYRAOXGBWLB-UHFFFAOYSA-N
XLogP2.64
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(4-ethylphenyl)prop-2-enamide
CID 9426898
N-[2-(2-bromoanilino)-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide
CID 4820792
(E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide
CID 6215067
N-[2-(2-bromoanilino)-2-oxoethyl]pentanamide
CID 18112658
(E)-3-(2-bromophenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]prop-2-enamide
CID 40730718
N-(2-bromophenyl)-2-(2,2-dimethylpropylamino)acetamide
CID 61165853
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]prop-2-enamide
CID 9440734
N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
N'-(2-bromophenyl)-N-(2-methylphenyl)propanediamide
CID 108952966
N-[2-(2-bromoanilino)-2-oxoethyl]-2-fluorobenzamide
CID 7719800
3-(2-bromophenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]prop-2-enamide
CID 74623628
N-(2-bromophenyl)-2-[[2-(2-methylphenoxy)acetyl]amino]acetamide
CID 8503107

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]hexa-2,4-dienamide?
The IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]hexa-2,4-dienamide (CID 47101356) is N-[2-(2-bromoanilino)-2-oxoethyl]hexa-2,4-dienamide.
What is the SMILES notation for N-[2-(2-bromoanilino)-2-oxoethyl]hexa-2,4-dienamide?
The canonical SMILES for N-[2-(2-bromoanilino)-2-oxoethyl]hexa-2,4-dienamide is CC=CC=CC(=O)NCC(=O)Nc1ccccc1Br.
What is the InChIKey of N-[2-(2-bromoanilino)-2-oxoethyl]hexa-2,4-dienamide?
The InChIKey is VQNQYRAOXGBWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-2-3-4-9-13(18)16-10-14(19)17-12-8-6-5-7-11(12)15/h2-9H,10H2,1H3,(H,16,18)(H,17,19).
What are the key properties of N-[2-(2-bromoanilino)-2-oxoethyl]hexa-2,4-dienamide?
N-[2-(2-bromoanilino)-2-oxoethyl]hexa-2,4-dienamide has a molecular weight of 323.19 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoanilino)-2-oxoethyl]hexa-2,4-dienamide is sourced from PubChem (CID 47101356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).