ethyl 2-[3-(3-bromophenyl)propanoyl-prop-2-enylamino]acetate

C16H20BrNO3 — CID 79422617

IUPACethyl 2-[3-(3-bromophenyl)propanoyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)CCc1cccc(Br)c1
InChIInChI=1S/C16H20BrNO3/c1-3-10-18(12-16(20)21-4-2)15(19)9-8-13-6-5-7-14(17)11-13/h3,5-7,11H,1,4,8-10,12H2,2H3
InChIKeySZNIAEDBRHPMLZ-UHFFFAOYSA-N
MW354.24 g/mol
LogP2.96
Rot. Bonds8

About ethyl 2-[3-(3-bromophenyl)propanoyl-prop-2-enylamino]acetate

ethyl 2-[3-(3-bromophenyl)propanoyl-prop-2-enylamino]acetate (PubChem CID 79422617) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is ethyl 2-[3-(3-bromophenyl)propanoyl-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(3-bromophenyl)propanoyl-prop-2-enylamino]acetate
PubChem CID79422617
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Nameethyl 2-[3-(3-bromophenyl)propanoyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)CCc1cccc(Br)c1
InChIInChI=1S/C16H20BrNO3/c1-3-10-18(12-16(20)21-4-2)15(19)9-8-13-6-5-7-14(17)11-13/h3,5-7,11H,1,4,8-10,12H2,2H3
InChIKeySZNIAEDBRHPMLZ-UHFFFAOYSA-N
XLogP2.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[prop-2-enyl(3-pyridin-4-ylpropanoyl)amino]acetate
CID 115538896
ethyl 2-[3-(3-methylphenyl)propanoyl-propylamino]acetate
CID 61073689
3-(3-fluorophenyl)-N,N-bis(prop-2-enyl)propanamide
CID 78829539
ethyl 2-[benzyl(pent-4-enoyl)amino]acetate
CID 78917941
ethyl 2-[3-(3-bromophenoxy)propanoyl-ethylamino]acetate
CID 61012247
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate
CID 129395805
ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate
CID 89387456
ethyl 2-[3-methylsulfonylpropanoyl(prop-2-enyl)amino]acetate
CID 78978338
3-[3-(3-bromophenyl)propanoyl-ethylamino]-2-methylpropanoic acid
CID 62825779
ethyl 2-[3-(3,4-difluorophenyl)propanoyl-ethylamino]acetate
CID 61011840
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate
CID 78978456

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-bromophenyl)propanoyl-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[3-(3-bromophenyl)propanoyl-prop-2-enylamino]acetate (CID 79422617) is ethyl 2-[3-(3-bromophenyl)propanoyl-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[3-(3-bromophenyl)propanoyl-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[3-(3-bromophenyl)propanoyl-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)C(=O)CCc1cccc(Br)c1.
What is the InChIKey of ethyl 2-[3-(3-bromophenyl)propanoyl-prop-2-enylamino]acetate?
The InChIKey is SZNIAEDBRHPMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-3-10-18(12-16(20)21-4-2)15(19)9-8-13-6-5-7-14(17)11-13/h3,5-7,11H,1,4,8-10,12H2,2H3.
What are the key properties of ethyl 2-[3-(3-bromophenyl)propanoyl-prop-2-enylamino]acetate?
ethyl 2-[3-(3-bromophenyl)propanoyl-prop-2-enylamino]acetate has a molecular weight of 354.24 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-bromophenyl)propanoyl-prop-2-enylamino]acetate is sourced from PubChem (CID 79422617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).