[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate

C17H19N3O4 — CID 7229331

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)NC(=Cc1ccccc1)C(=O)OCC(=O)N(C)CCC#N
InChIInChI=1S/C17H19N3O4/c1-13(21)19-15(11-14-7-4-3-5-8-14)17(23)24-12-16(22)20(2)10-6-9-18/h3-5,7-8,11H,6,10,12H2,1-2H3,(H,19,21)
InChIKeyNKUHKERCUKVADQ-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.08
Rot. Bonds7

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate (PubChem CID 7229331) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate
PubChem CID7229331
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)NC(=Cc1ccccc1)C(=O)OCC(=O)N(C)CCC#N
InChIInChI=1S/C17H19N3O4/c1-13(21)19-15(11-14-7-4-3-5-8-14)17(23)24-12-16(22)20(2)10-6-9-18/h3-5,7-8,11H,6,10,12H2,1-2H3,(H,19,21)
InChIKeyNKUHKERCUKVADQ-UHFFFAOYSA-N
XLogP1.08
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate (CID 7229331) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate is CC(=O)NC(=Cc1ccccc1)C(=O)OCC(=O)N(C)CCC#N.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate?
The InChIKey is NKUHKERCUKVADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-13(21)19-15(11-14-7-4-3-5-8-14)17(23)24-12-16(22)20(2)10-6-9-18/h3-5,7-8,11H,6,10,12H2,1-2H3,(H,19,21).
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate has a molecular weight of 329.36 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 7229331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).