(E)-3-(2-bromophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

C16H21BrN2O2 — CID 51157054

IUPAC(E)-3-(2-bromophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
SMILESCCN(CC(=O)NC(C)C)C(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C16H21BrN2O2/c1-4-19(11-15(20)18-12(2)3)16(21)10-9-13-7-5-6-8-14(13)17/h5-10,12H,4,11H2,1-3H3,(H,18,20)/b10-9+
InChIKeyYRXLGOCFWCDUPM-MDZDMXLPSA-N
MW353.26 g/mol
LogP2.84
Rot. Bonds6

About (E)-3-(2-bromophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

(E)-3-(2-bromophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (PubChem CID 51157054) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
PubChem CID51157054
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name(E)-3-(2-bromophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
SMILESCCN(CC(=O)NC(C)C)C(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C16H21BrN2O2/c1-4-19(11-15(20)18-12(2)3)16(21)10-9-13-7-5-6-8-14(13)17/h5-10,12H,4,11H2,1-3H3,(H,18,20)/b10-9+
InChIKeyYRXLGOCFWCDUPM-MDZDMXLPSA-N
XLogP2.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-quinolin-8-ylprop-2-enamide
CID 18152783
3-[3-(2-bromophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid
CID 76950198
(E)-N-ethyl-3-(furan-2-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 18155626
(E)-3-(4-aminophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 115343201
(E)-3-(2-bromophenyl)-N-propan-2-ylprop-2-enamide
CID 18170609
3-(2-bromophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-N-methylprop-2-enamide
CID 126812125
3-bromo-N-ethyl-2-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 106544231
3-(2-bromophenyl)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propylprop-2-enamide
CID 76856671
4-bromo-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 8892305
2-[[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-ethylamino]-N-propan-2-ylacetamide
CID 8792770
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid
CID 54901044
3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid
CID 76912082

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-bromophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (CID 51157054) is (E)-3-(2-bromophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is CCN(CC(=O)NC(C)C)C(=O)/C=C/c1ccccc1Br.
What is the InChIKey of (E)-3-(2-bromophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The InChIKey is YRXLGOCFWCDUPM-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-4-19(11-15(20)18-12(2)3)16(21)10-9-13-7-5-6-8-14(13)17/h5-10,12H,4,11H2,1-3H3,(H,18,20)/b10-9+.
What are the key properties of (E)-3-(2-bromophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
(E)-3-(2-bromophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide has a molecular weight of 353.26 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 51157054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).