[2-(4-carbamoylanilino)-2-oxoethyl] (E)-pent-2-enoate

C14H16N2O4 — CID 8673185

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C14H16N2O4/c1-2-3-4-13(18)20-9-12(17)16-11-7-5-10(6-8-11)14(15)19/h3-8H,2,9H2,1H3,(H2,15,19)(H,16,17)/b4-3+
InChIKeyOUFILSVAJWBCRJ-ONEGZZNKSA-N
MW276.29 g/mol
LogP1.23
Rot. Bonds6

About [2-(4-carbamoylanilino)-2-oxoethyl] (E)-pent-2-enoate

[2-(4-carbamoylanilino)-2-oxoethyl] (E)-pent-2-enoate (PubChem CID 8673185) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] (E)-pent-2-enoate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] (E)-pent-2-enoate
PubChem CID8673185
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C14H16N2O4/c1-2-3-4-13(18)20-9-12(17)16-11-7-5-10(6-8-11)14(15)19/h3-8H,2,9H2,1H3,(H2,15,19)(H,16,17)/b4-3+
InChIKeyOUFILSVAJWBCRJ-ONEGZZNKSA-N
XLogP1.23
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (E)-pent-2-enoate
CID 8673223
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-pent-2-enoate
CID 8782427
[2-(3,4-diethoxyanilino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673408
4-O-[2-(4-acetylanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851838
[2-(4-carbamoylanilino)-2-oxoethyl] butanoate
CID 2092457
1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 7851825
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673273
bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate
CID 9010738
4-[(3-amino-3-sulfanylidenepropanoyl)amino]benzamide
CID 28942422
4-O-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851851
4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851828
[2-(4-carbamoylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538421

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] (E)-pent-2-enoate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] (E)-pent-2-enoate (CID 8673185) is [2-(4-carbamoylanilino)-2-oxoethyl] (E)-pent-2-enoate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] (E)-pent-2-enoate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] (E)-pent-2-enoate is CC/C=C/C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] (E)-pent-2-enoate?
The InChIKey is OUFILSVAJWBCRJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-2-3-4-13(18)20-9-12(17)16-11-7-5-10(6-8-11)14(15)19/h3-8H,2,9H2,1H3,(H2,15,19)(H,16,17)/b4-3+.
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] (E)-pent-2-enoate?
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-pent-2-enoate has a molecular weight of 276.29 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] (E)-pent-2-enoate is sourced from PubChem (CID 8673185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).