ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate

C16H19NO3 — CID 78978456

IUPACethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H19NO3/c1-3-12-17(13-16(19)20-4-2)15(18)11-10-14-8-6-5-7-9-14/h3,5-11H,1,4,12-13H2,2H3/b11-10+
InChIKeyVRFQPCGSCRLXDY-ZHACJKMWSA-N
MW273.33 g/mol
LogP2.28
Rot. Bonds7

About ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate

ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate (PubChem CID 78978456) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate
PubChem CID78978456
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H19NO3/c1-3-12-17(13-16(19)20-4-2)15(18)11-10-14-8-6-5-7-9-14/h3,5-11H,1,4,12-13H2,2H3/b11-10+
InChIKeyVRFQPCGSCRLXDY-ZHACJKMWSA-N
XLogP2.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate
CID 115538904
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-propylamino]acetate
CID 61008015
2-[3-(4-ethylphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79262075
2-methyl-3-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]propanoic acid
CID 82325981
2-[3-(3-methoxyphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79263563
ethyl 2-[methyl(3-phenylprop-2-enyl)amino]acetate
CID 76932222
ethyl 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]-ethylamino]acetate
CID 61012788
ethyl carbamate;(E)-3-phenylprop-2-enoic acid
CID 70467325
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
ethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]-propylamino]acetate
CID 61012884
3-(4-tert-butylphenyl)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 3616986
(E)-N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide
CID 42777082

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate (CID 78978456) is ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)C(=O)/C=C/c1ccccc1.
What is the InChIKey of ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate?
The InChIKey is VRFQPCGSCRLXDY-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-12-17(13-16(19)20-4-2)15(18)11-10-14-8-6-5-7-9-14/h3,5-11H,1,4,12-13H2,2H3/b11-10+.
What are the key properties of ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate?
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate has a molecular weight of 273.33 g/mol, XLogP of 2.28, 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-phenylprop-2-enoyl]-prop-2-enylamino]acetate is sourced from PubChem (CID 78978456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).