(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]prop-2-enamide

C18H15BrN2O4 — CID 9440734

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C18H15BrN2O4/c19-13-3-1-2-4-14(13)21-18(23)10-20-17(22)8-6-12-5-7-15-16(9-12)25-11-24-15/h1-9H,10-11H2,(H,20,22)(H,21,23)/b8-6+
InChIKeyNZWADBREWMOOOW-SOFGYWHQSA-N
MW403.23 g/mol
LogP2.95
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]prop-2-enamide (PubChem CID 9440734) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]prop-2-enamide
PubChem CID9440734
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C18H15BrN2O4/c19-13-3-1-2-4-14(13)21-18(23)10-20-17(22)8-6-12-5-7-15-16(9-12)25-11-24-15/h1-9H,10-11H2,(H,20,22)(H,21,23)/b8-6+
InChIKeyNZWADBREWMOOOW-SOFGYWHQSA-N
XLogP2.95
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
CID 51146117
(E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(4-ethylphenyl)prop-2-enamide
CID 9426898
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide
CID 875310
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
N-[2-(2-bromoanilino)-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide
CID 4820792
(E)-3-(1,3-benzodioxol-5-yl)-N-(oxiran-2-ylmethyl)prop-2-enamide
CID 102548477
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide
CID 17416536
(E)-3-(2-bromophenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]prop-2-enamide
CID 40730718
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 3922353
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
CID 126357923
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9301176

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]prop-2-enamide (CID 9440734) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NCC(=O)Nc1ccccc1Br.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]prop-2-enamide?
The InChIKey is NZWADBREWMOOOW-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c19-13-3-1-2-4-14(13)21-18(23)10-20-17(22)8-6-12-5-7-15-16(9-12)25-11-24-15/h1-9H,10-11H2,(H,20,22)(H,21,23)/b8-6+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]prop-2-enamide has a molecular weight of 403.23 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 9440734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).