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

C16H18N2O3 — CID 61012788

IUPACethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]-ethylamino]acetate
SMILESCCOC(=O)CN(CC)C(=O)/C=C/c1cccc(C#N)c1
InChIInChI=1S/C16H18N2O3/c1-3-18(12-16(20)21-4-2)15(19)9-8-13-6-5-7-14(10-13)11-17/h5-10H,3-4,12H2,1-2H3/b9-8+
InChIKeyUHOTVQVTGXDBEL-CMDGGOBGSA-N
MW286.33 g/mol
LogP1.98
Rot. Bonds6

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

ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]-ethylamino]acetate (PubChem CID 61012788) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]-ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]-ethylamino]acetate
PubChem CID61012788
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Nameethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]-ethylamino]acetate
SMILESCCOC(=O)CN(CC)C(=O)/C=C/c1cccc(C#N)c1
InChIInChI=1S/C16H18N2O3/c1-3-18(12-16(20)21-4-2)15(19)9-8-13-6-5-7-14(10-13)11-17/h5-10H,3-4,12H2,1-2H3/b9-8+
InChIKeyUHOTVQVTGXDBEL-CMDGGOBGSA-N
XLogP1.98
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-(3-cyanophenyl)prop-2-enoate
CID 112727938
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
3-(3-cyanophenyl)-N-(2-hydroxypropyl)-N-methylprop-2-enamide
CID 76939981
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate
CID 78978456
ethyl 2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-ethylamino]acetate
CID 61013050
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-propylamino]acetate
CID 61008015
(E)-3-(3-aminophenyl)-N,N-diethylprop-2-enamide
CID 39243869
(E)-N-(cyanomethyl)-N-ethyl-3-(3-methoxyphenyl)prop-2-enamide
CID 47074626
ethyl 2-[(3-cyanophenyl)carbamoyl-propylamino]acetate
CID 61008516
ethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate
CID 55007873
2-[3-(3-cyanophenyl)prop-2-enoyl-methylamino]propanoic acid
CID 76947167
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]-ethylamino]acetate?
The IUPAC name of ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]-ethylamino]acetate (CID 61012788) is ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]-ethylamino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]-ethylamino]acetate?
The canonical SMILES for ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]-ethylamino]acetate is CCOC(=O)CN(CC)C(=O)/C=C/c1cccc(C#N)c1.
What is the InChIKey of ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]-ethylamino]acetate?
The InChIKey is UHOTVQVTGXDBEL-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-18(12-16(20)21-4-2)15(19)9-8-13-6-5-7-14(10-13)11-17/h5-10H,3-4,12H2,1-2H3/b9-8+.
What are the key properties of ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]-ethylamino]acetate?
ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]-ethylamino]acetate has a molecular weight of 286.33 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]-ethylamino]acetate is sourced from PubChem (CID 61012788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).