[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-pent-2-enoate

C15H16N2O3 — CID 8782427

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C15H16N2O3/c1-2-3-4-15(19)20-11-14(18)17-13-7-5-12(6-8-13)9-10-16/h3-8H,2,9,11H2,1H3,(H,17,18)/b4-3+
InChIKeyZTOVYXJQKJWSKH-ONEGZZNKSA-N
MW272.30 g/mol
LogP2.20
Rot. Bonds6

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

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-pent-2-enoate (PubChem CID 8782427) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-pent-2-enoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-pent-2-enoate
PubChem CID8782427
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C15H16N2O3/c1-2-3-4-15(19)20-11-14(18)17-13-7-5-12(6-8-13)9-10-16/h3-8H,2,9,11H2,1H3,(H,17,18)/b4-3+
InChIKeyZTOVYXJQKJWSKH-ONEGZZNKSA-N
XLogP2.20
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.20
H-Bond Donors ≤ 51
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-carbamoylanilino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673185
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 8860626
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 9059056
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7628747
2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid
CID 2811968
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 8955118
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736477
[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (E)-pent-2-enoate
CID 8673223
[2-(3,4-diethoxyanilino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673408
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate
CID 8957073
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8872463
N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide
CID 55021427

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-pent-2-enoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-pent-2-enoate (CID 8782427) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-pent-2-enoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-pent-2-enoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-pent-2-enoate is CC/C=C/C(=O)OCC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-pent-2-enoate?
The InChIKey is ZTOVYXJQKJWSKH-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-2-3-4-15(19)20-11-14(18)17-13-7-5-12(6-8-13)9-10-16/h3-8H,2,9,11H2,1H3,(H,17,18)/b4-3+.
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-pent-2-enoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-pent-2-enoate has a molecular weight of 272.30 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-pent-2-enoate is sourced from PubChem (CID 8782427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).