[2-(benzylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C18H16N2O5 — CID 2347743

IUPAC[2-(benzylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccccc1
InChIInChI=1S/C18H16N2O5/c21-17(19-12-15-4-2-1-3-5-15)13-25-18(22)11-8-14-6-9-16(10-7-14)20(23)24/h1-11H,12-13H2,(H,19,21)/b11-8+
InChIKeyKEDVBQXXXAIADA-DHZHZOJOSA-N
MW340.34 g/mol
LogP2.47
Rot. Bonds7

About [2-(benzylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-(benzylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 2347743) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID2347743
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name[2-(benzylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccccc1
InChIInChI=1S/C18H16N2O5/c21-17(19-12-15-4-2-1-3-5-15)13-25-18(22)11-8-14-6-9-16(10-7-14)20(23)24/h1-11H,12-13H2,(H,19,21)/b11-8+
InChIKeyKEDVBQXXXAIADA-DHZHZOJOSA-N
XLogP2.47
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-morpholin-4-yl-2-oxoethyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2085740
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2122810
(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2376914
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2475767
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2489666
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605099
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 1660565
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2080042
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2128131
[2-(benzhydrylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2343079
[2-(ethylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2494838
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 5841017

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 2347743) is [2-(benzylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is KEDVBQXXXAIADA-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H16N2O5/c21-17(19-12-15-4-2-1-3-5-15)13-25-18(22)11-8-14-6-9-16(10-7-14)20(23)24/h1-11H,12-13H2,(H,19,21)/b11-8+.
What are the key properties of [2-(benzylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-(benzylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 340.34 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2347743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).