ethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]-propylamino]acetate

C16H20BrNO3 — CID 61012884

IUPACethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]-propylamino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C16H20BrNO3/c1-3-11-18(12-16(20)21-4-2)15(19)10-9-13-7-5-6-8-14(13)17/h5-10H,3-4,11-12H2,1-2H3/b10-9+
InChIKeyARWDIVJDZMEAPN-MDZDMXLPSA-N
MW354.24 g/mol
LogP3.26
Rot. Bonds7

About ethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]-propylamino]acetate

ethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]-propylamino]acetate (PubChem CID 61012884) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]-propylamino]acetate
PubChem CID61012884
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Nameethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]-propylamino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C16H20BrNO3/c1-3-11-18(12-16(20)21-4-2)15(19)10-9-13-7-5-6-8-14(13)17/h5-10H,3-4,11-12H2,1-2H3/b10-9+
InChIKeyARWDIVJDZMEAPN-MDZDMXLPSA-N
XLogP3.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]-propylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[(E)-3-phenylprop-2-enoyl]-propylamino]acetate
CID 61008015
methyl 2-[3-(2-methylphenyl)prop-2-enoyl-propylamino]acetate
CID 76912417
3-(2-bromophenyl)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propylprop-2-enamide
CID 76856671
ethyl 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-ethylamino]acetate
CID 61013050
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate
CID 78978456
diethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propanedioate
CID 25474462
ethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-ethylamino]acetate
CID 54900830
(E)-3-(2-bromophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 51157054
3-[3-(2-bromophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid
CID 76950198
ethyl (2S)-2-[(E)-2-(2-bromophenyl)ethenyl]-2-hydroxy-4-oxopentanoate
CID 102263570
ethyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate
CID 61008491
2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61013143

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]-propylamino]acetate?
The IUPAC name of ethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]-propylamino]acetate (CID 61012884) is ethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]-propylamino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]-propylamino]acetate?
The canonical SMILES for ethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]-propylamino]acetate is CCCN(CC(=O)OCC)C(=O)/C=C/c1ccccc1Br.
What is the InChIKey of ethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]-propylamino]acetate?
The InChIKey is ARWDIVJDZMEAPN-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-3-11-18(12-16(20)21-4-2)15(19)10-9-13-7-5-6-8-14(13)17/h5-10H,3-4,11-12H2,1-2H3/b10-9+.
What are the key properties of ethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]-propylamino]acetate?
ethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]-propylamino]acetate has a molecular weight of 354.24 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]-propylamino]acetate is sourced from PubChem (CID 61012884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).