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

C22H26N2O6 — CID 6435430

IUPAC2-(2-anilino-2-phenylacetyl)oxyethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCOC(=O)C(Nc1ccccc1)c1ccccc1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C18H22N2O2.C4H4O4/c1-20(2)13-14-22-18(21)17(15-9-5-3-6-10-15)19-16-11-7-4-8-12-16;5-3(6)1-2-4(7)8/h3-12,17,19H,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFCKPPISHFGDBCG-BTJKTKAUSA-N
MW414.46 g/mol
LogP-0.10
Rot. Bonds9

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

2-(2-anilino-2-phenylacetyl)oxyethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6435430) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-(2-anilino-2-phenylacetyl)oxyethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-(2-anilino-2-phenylacetyl)oxyethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6435430
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name2-(2-anilino-2-phenylacetyl)oxyethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCOC(=O)C(Nc1ccccc1)c1ccccc1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C18H22N2O2.C4H4O4/c1-20(2)13-14-22-18(21)17(15-9-5-3-6-10-15)19-16-11-7-4-8-12-16;5-3(6)1-2-4(7)8/h3-12,17,19H,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFCKPPISHFGDBCG-BTJKTKAUSA-N
XLogP-0.10
TPSA120.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 5-0.10
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-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 2-(2-anilino-2-phenylacetyl)oxyethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6435430) is 2-(2-anilino-2-phenylacetyl)oxyethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 2-(2-anilino-2-phenylacetyl)oxyethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 2-(2-anilino-2-phenylacetyl)oxyethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is C[NH+](C)CCOC(=O)C(Nc1ccccc1)c1ccccc1.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of 2-(2-anilino-2-phenylacetyl)oxyethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is FCKPPISHFGDBCG-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H22N2O2.C4H4O4/c1-20(2)13-14-22-18(21)17(15-9-5-3-6-10-15)19-16-11-7-4-8-12-16;5-3(6)1-2-4(7)8/h3-12,17,19H,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2-(2-anilino-2-phenylacetyl)oxyethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
2-(2-anilino-2-phenylacetyl)oxyethyl-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 414.46 g/mol, XLogP of -0.10, 9 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-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6435430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).