[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate

C18H15BrN2O4 — CID 3377869

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESN#CCCN(C(=O)COC(=O)C=Cc1ccc(Br)o1)c1ccccc1
InChIInChI=1S/C18H15BrN2O4/c19-16-9-7-15(25-16)8-10-18(23)24-13-17(22)21(12-4-11-20)14-5-2-1-3-6-14/h1-3,5-10H,4,12-13H2
InChIKeyMGEMGBQKXBXQLP-UHFFFAOYSA-N
MW403.23 g/mol
LogP3.55
Rot. Bonds7

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 3377869) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID3377869
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESN#CCCN(C(=O)COC(=O)C=Cc1ccc(Br)o1)c1ccccc1
InChIInChI=1S/C18H15BrN2O4/c19-16-9-7-15(25-16)8-10-18(23)24-13-17(22)21(12-4-11-20)14-5-2-1-3-6-14/h1-3,5-10H,4,12-13H2
InChIKeyMGEMGBQKXBXQLP-UHFFFAOYSA-N
XLogP3.55
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4137959
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 3583389
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7788010
2-(2-bromophenoxy)-N-(2-cyanoethyl)-N-phenylacetamide
CID 38877607
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 46817414
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966058
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786893
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2403586
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
CID 2504514
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510878
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 3495124

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate (CID 3377869) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate is N#CCCN(C(=O)COC(=O)C=Cc1ccc(Br)o1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is MGEMGBQKXBXQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c19-16-9-7-15(25-16)8-10-18(23)24-13-17(22)21(12-4-11-20)14-5-2-1-3-6-14/h1-3,5-10H,4,12-13H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 403.23 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 3377869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).