2-(2-anilino-2-phenylacetyl)oxyethyl-diethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C24H30N2O6 — CID 6435431

IUPAC2-(2-anilino-2-phenylacetyl)oxyethyl-diethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCC[NH+](CC)CCOC(=O)C(Nc1ccccc1)c1ccccc1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C20H26N2O2.C4H4O4/c1-3-22(4-2)15-16-24-20(23)19(17-11-7-5-8-12-17)21-18-13-9-6-10-14-18;5-3(6)1-2-4(7)8/h5-14,19,21H,3-4,15-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLWYZORAAQADWNH-BTJKTKAUSA-N
MW442.51 g/mol
LogP0.68
Rot. Bonds11

About 2-(2-anilino-2-phenylacetyl)oxyethyl-diethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

2-(2-anilino-2-phenylacetyl)oxyethyl-diethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6435431) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-(2-anilino-2-phenylacetyl)oxyethyl-diethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-(2-anilino-2-phenylacetyl)oxyethyl-diethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6435431
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name2-(2-anilino-2-phenylacetyl)oxyethyl-diethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCC[NH+](CC)CCOC(=O)C(Nc1ccccc1)c1ccccc1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C20H26N2O2.C4H4O4/c1-3-22(4-2)15-16-24-20(23)19(17-11-7-5-8-12-17)21-18-13-9-6-10-14-18;5-3(6)1-2-4(7)8/h5-14,19,21H,3-4,15-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLWYZORAAQADWNH-BTJKTKAUSA-N
XLogP0.68
TPSA120.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-anilino-2-phenylacetyl)oxyethyl-diethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 2-(2-anilino-2-phenylacetyl)oxyethyl-diethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6435431) is 2-(2-anilino-2-phenylacetyl)oxyethyl-diethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 2-(2-anilino-2-phenylacetyl)oxyethyl-diethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 2-(2-anilino-2-phenylacetyl)oxyethyl-diethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is CC[NH+](CC)CCOC(=O)C(Nc1ccccc1)c1ccccc1.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of 2-(2-anilino-2-phenylacetyl)oxyethyl-diethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is LWYZORAAQADWNH-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H26N2O2.C4H4O4/c1-3-22(4-2)15-16-24-20(23)19(17-11-7-5-8-12-17)21-18-13-9-6-10-14-18;5-3(6)1-2-4(7)8/h5-14,19,21H,3-4,15-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2-(2-anilino-2-phenylacetyl)oxyethyl-diethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
2-(2-anilino-2-phenylacetyl)oxyethyl-diethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 442.51 g/mol, XLogP of 0.68, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anilino-2-phenylacetyl)oxyethyl-diethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6435431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).