ethyl 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-ethylamino]acetate

C15H17Cl2NO3 — CID 61013050

IUPACethyl 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-ethylamino]acetate
SMILESCCOC(=O)CN(CC)C(=O)/C=C/c1cccc(Cl)c1Cl
InChIInChI=1S/C15H17Cl2NO3/c1-3-18(10-14(20)21-4-2)13(19)9-8-11-6-5-7-12(16)15(11)17/h5-9H,3-4,10H2,1-2H3/b9-8+
InChIKeyDZOOUPTWJRQZRK-CMDGGOBGSA-N
MW330.21 g/mol
LogP3.42
Rot. Bonds6

About ethyl 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-ethylamino]acetate

ethyl 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-ethylamino]acetate (PubChem CID 61013050) has the molecular formula C15H17Cl2NO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-ethylamino]acetate
PubChem CID61013050
Molecular FormulaC15H17Cl2NO3
Molecular Weight330.21 g/mol
Exact Mass329.06
IUPAC Nameethyl 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-ethylamino]acetate
SMILESCCOC(=O)CN(CC)C(=O)/C=C/c1cccc(Cl)c1Cl
InChIInChI=1S/C15H17Cl2NO3/c1-3-18(10-14(20)21-4-2)13(19)9-8-11-6-5-7-12(16)15(11)17/h5-9H,3-4,10H2,1-2H3/b9-8+
InChIKeyDZOOUPTWJRQZRK-CMDGGOBGSA-N
XLogP3.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61013143
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid
CID 54901044
(Z)-3-(2,3-dichlorophenyl)-N-methoxy-N-methylprop-2-enamide
CID 97305734
ethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]-propylamino]acetate
CID 61012884
ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]-ethylamino]acetate
CID 61012788
ethyl 2-[[(E)-but-2-enoyl]-ethylamino]acetate
CID 61011838
ethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-ethylamino]acetate
CID 54900830
3-(2,3-dichlorophenyl)-N-(2-hydroxypropyl)-N-methylprop-2-enamide
CID 76940070
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate
CID 54979370
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-propylamino]acetate
CID 61008015
ethyl 2-(2,6-dichloro-N-(2-ethoxy-2-oxoethyl)anilino)acetate
CID 171623851
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate
CID 78978456

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-ethylamino]acetate?
The IUPAC name of ethyl 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-ethylamino]acetate (CID 61013050) is ethyl 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-ethylamino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-ethylamino]acetate?
The canonical SMILES for ethyl 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-ethylamino]acetate is CCOC(=O)CN(CC)C(=O)/C=C/c1cccc(Cl)c1Cl.
What is the InChIKey of ethyl 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-ethylamino]acetate?
The InChIKey is DZOOUPTWJRQZRK-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H17Cl2NO3/c1-3-18(10-14(20)21-4-2)13(19)9-8-11-6-5-7-12(16)15(11)17/h5-9H,3-4,10H2,1-2H3/b9-8+.
What are the key properties of ethyl 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-ethylamino]acetate?
ethyl 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-ethylamino]acetate has a molecular weight of 330.21 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-ethylamino]acetate is sourced from PubChem (CID 61013050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).