2-[1-(3-bromo-N-ethylanilino)propylidene]propanedioic acid

C14H16BrNO4 — CID 67028652

IUPAC2-[1-(3-bromo-N-ethylanilino)propylidene]propanedioic acid
SMILESCCC(=C(C(=O)O)C(=O)O)N(CC)c1cccc(Br)c1
InChIInChI=1S/C14H16BrNO4/c1-3-11(12(13(17)18)14(19)20)16(4-2)10-7-5-6-9(15)8-10/h5-8H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyROUVSXTXELSQDC-UHFFFAOYSA-N
MW342.19 g/mol
LogP3.11
Rot. Bonds6

About 2-[1-(3-bromo-N-ethylanilino)propylidene]propanedioic acid

2-[1-(3-bromo-N-ethylanilino)propylidene]propanedioic acid (PubChem CID 67028652) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-[1-(3-bromo-N-ethylanilino)propylidene]propanedioic acid.

Molecular Properties

Compound Name2-[1-(3-bromo-N-ethylanilino)propylidene]propanedioic acid
PubChem CID67028652
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name2-[1-(3-bromo-N-ethylanilino)propylidene]propanedioic acid
SMILESCCC(=C(C(=O)O)C(=O)O)N(CC)c1cccc(Br)c1
InChIInChI=1S/C14H16BrNO4/c1-3-11(12(13(17)18)14(19)20)16(4-2)10-7-5-6-9(15)8-10/h5-8H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyROUVSXTXELSQDC-UHFFFAOYSA-N
XLogP3.11
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromophenyl)-N-propylacetamide
CID 67272874
2-(3-bromophenyl)-N-ethyl-N-phenylacetamide
CID 113098483
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CID 19760221
2-[1-[[6-(benzylamino)-3-pyridinyl]-ethylamino]propylidene]propanedioic acid
CID 70028053
3-[2-(3-bromophenyl)ethyl]-1-ethyl-1-phenylurea
CID 108901655
ethyl-(3-hydroxyphenyl)carbamic acid
CID 20544636
2,5-dibromo-N-ethyl-N-phenylbenzamide
CID 53352174
N-(3-bromophenyl)-N-ethyl-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 35060523
N-(3-bromophenyl)-N-butyl-3,3-dimethylbutanamide
CID 18735896
N-(3-bromophenyl)-N-methylcarbamoyl bromide
CID 115193496
N-(3-bromophenyl)-N-hydroxyacetamide
CID 3015973
2-[(3-bromo-N-methylanilino)methyl]butanoic acid
CID 115249853

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-N-ethylanilino)propylidene]propanedioic acid?
The IUPAC name of 2-[1-(3-bromo-N-ethylanilino)propylidene]propanedioic acid (CID 67028652) is 2-[1-(3-bromo-N-ethylanilino)propylidene]propanedioic acid.
What is the SMILES notation for 2-[1-(3-bromo-N-ethylanilino)propylidene]propanedioic acid?
The canonical SMILES for 2-[1-(3-bromo-N-ethylanilino)propylidene]propanedioic acid is CCC(=C(C(=O)O)C(=O)O)N(CC)c1cccc(Br)c1.
What is the InChIKey of 2-[1-(3-bromo-N-ethylanilino)propylidene]propanedioic acid?
The InChIKey is ROUVSXTXELSQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-3-11(12(13(17)18)14(19)20)16(4-2)10-7-5-6-9(15)8-10/h5-8H,3-4H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[1-(3-bromo-N-ethylanilino)propylidene]propanedioic acid?
2-[1-(3-bromo-N-ethylanilino)propylidene]propanedioic acid has a molecular weight of 342.19 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-N-ethylanilino)propylidene]propanedioic acid is sourced from PubChem (CID 67028652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).