(E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide

C28H37N3O6 — CID 18527021

IUPAC(E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
SMILESCCN(CC)CCN(CC(=O)Nc1c(C)cc(C)cc1C)C(=O)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H33N3O2.C4H4O4/c1-6-26(7-2)13-14-27(24(29)21-11-9-8-10-12-21)17-22(28)25-23-19(4)15-18(3)16-20(23)5;5-3(6)1-2-4(7)8/h8-12,15-16H,6-7,13-14,17H2,1-5H3,(H,25,28);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVQGUGKHAHLKAIL-WLHGVMLRSA-N
MW511.62 g/mol
LogP3.75
Rot. Bonds11

About (E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide

(E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide (PubChem CID 18527021) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
PubChem CID18527021
Molecular FormulaC28H37N3O6
Molecular Weight511.62 g/mol
Exact Mass511.27
IUPAC Name(E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
SMILESCCN(CC)CCN(CC(=O)Nc1c(C)cc(C)cc1C)C(=O)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H33N3O2.C4H4O4/c1-6-26(7-2)13-14-27(24(29)21-11-9-8-10-12-21)17-22(28)25-23-19(4)15-18(3)16-20(23)5;5-3(6)1-2-4(7)8/h8-12,15-16H,6-7,13-14,17H2,1-5H3,(H,25,28);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVQGUGKHAHLKAIL-WLHGVMLRSA-N
XLogP3.75
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide?
The IUPAC name of (E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide (CID 18527021) is (E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide is CCN(CC)CCN(CC(=O)Nc1c(C)cc(C)cc1C)C(=O)c1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide?
The InChIKey is VQGUGKHAHLKAIL-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H33N3O2.C4H4O4/c1-6-26(7-2)13-14-27(24(29)21-11-9-8-10-12-21)17-22(28)25-23-19(4)15-18(3)16-20(23)5;5-3(6)1-2-4(7)8/h8-12,15-16H,6-7,13-14,17H2,1-5H3,(H,25,28);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide?
(E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide has a molecular weight of 511.62 g/mol, XLogP of 3.75, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide is sourced from PubChem (CID 18527021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).