[2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate

C14H16ClNO3 — CID 2413557

IUPAC[2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCCCNC(=O)COC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C14H16ClNO3/c1-2-9-16-13(17)10-19-14(18)8-7-11-5-3-4-6-12(11)15/h3-8H,2,9-10H2,1H3,(H,16,17)/b8-7+
InChIKeyRUTQEHWENDOOEO-BQYQJAHWSA-N
MW281.74 g/mol
LogP2.42
Rot. Bonds6

About [2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate

[2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 2413557) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID2413557
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name[2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCCCNC(=O)COC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C14H16ClNO3/c1-2-9-16-13(17)10-19-14(18)8-7-11-5-3-4-6-12(11)15/h3-8H,2,9-10H2,1H3,(H,16,17)/b8-7+
InChIKeyRUTQEHWENDOOEO-BQYQJAHWSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022261
[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6219278
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7518789
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2511839
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022268
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786945
[2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287837
[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 9285745
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 1411585
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7787075
amino (E)-3-(2-chlorophenyl)prop-2-enoate
CID 10012953
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 7042621

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (CID 2413557) is [2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate is CCCNC(=O)COC(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is RUTQEHWENDOOEO-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-2-9-16-13(17)10-19-14(18)8-7-11-5-3-4-6-12(11)15/h3-8H,2,9-10H2,1H3,(H,16,17)/b8-7+.
What are the key properties of [2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
[2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 281.74 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 2413557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).