[2-(benzylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate

C18H16ClNO3 — CID 2074732

IUPAC[2-(benzylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1Cl)NCc1ccccc1
InChIInChI=1S/C18H16ClNO3/c19-16-9-5-4-8-15(16)10-11-18(22)23-13-17(21)20-12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,20,21)/b11-10+
InChIKeyZCRRNSAEMWHKLX-ZHACJKMWSA-N
MW329.78 g/mol
LogP3.21
Rot. Bonds6

About [2-(benzylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate

[2-(benzylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 2074732) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID2074732
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name[2-(benzylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1Cl)NCc1ccccc1
InChIInChI=1S/C18H16ClNO3/c19-16-9-5-4-8-15(16)10-11-18(22)23-13-17(21)20-12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,20,21)/b11-10+
InChIKeyZCRRNSAEMWHKLX-ZHACJKMWSA-N
XLogP3.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.21
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-chlorobenzyl)amino]-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2342864
[2-(benzylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2348156
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2371691
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2407854
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2413544
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2430332
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2437610
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2453280
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2512020
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2512193
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2512538
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] cyclopropanecarboxylate
CID 4235031

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (CID 2074732) is [2-(benzylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1Cl)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is ZCRRNSAEMWHKLX-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H16ClNO3/c19-16-9-5-4-8-15(16)10-11-18(22)23-13-17(21)20-12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,20,21)/b11-10+.
What are the key properties of [2-(benzylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
[2-(benzylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 329.78 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 2074732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).