(E)-but-2-enedioic acid;N-ethyl-2-piperidin-4-yl-N-(2,3,4-trichlorophenyl)acetamide

C19H23Cl3N2O5 — CID 67217514

IUPAC(E)-but-2-enedioic acid;N-ethyl-2-piperidin-4-yl-N-(2,3,4-trichlorophenyl)acetamide
SMILESCCN(C(=O)CC1CCNCC1)c1ccc(Cl)c(Cl)c1Cl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H19Cl3N2O.C4H4O4/c1-2-20(12-4-3-11(16)14(17)15(12)18)13(21)9-10-5-7-19-8-6-10;5-3(6)1-2-4(7)8/h3-4,10,19H,2,5-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDEGCFKWSEBSODB-WLHGVMLRSA-N
MW465.76 g/mol
LogP4.10
Rot. Bonds6

About (E)-but-2-enedioic acid;N-ethyl-2-piperidin-4-yl-N-(2,3,4-trichlorophenyl)acetamide

(E)-but-2-enedioic acid;N-ethyl-2-piperidin-4-yl-N-(2,3,4-trichlorophenyl)acetamide (PubChem CID 67217514) has the molecular formula C19H23Cl3N2O5 and a molecular weight of 465.76 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-ethyl-2-piperidin-4-yl-N-(2,3,4-trichlorophenyl)acetamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-ethyl-2-piperidin-4-yl-N-(2,3,4-trichlorophenyl)acetamide
PubChem CID67217514
Molecular FormulaC19H23Cl3N2O5
Molecular Weight465.76 g/mol
Exact Mass464.07
IUPAC Name(E)-but-2-enedioic acid;N-ethyl-2-piperidin-4-yl-N-(2,3,4-trichlorophenyl)acetamide
SMILESCCN(C(=O)CC1CCNCC1)c1ccc(Cl)c(Cl)c1Cl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H19Cl3N2O.C4H4O4/c1-2-20(12-4-3-11(16)14(17)15(12)18)13(21)9-10-5-7-19-8-6-10;5-3(6)1-2-4(7)8/h3-4,10,19H,2,5-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDEGCFKWSEBSODB-WLHGVMLRSA-N
XLogP4.10
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.76
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;N-ethyl-2-piperidin-4-yl-N-(2,3,4-trichlorophenyl)acetamide 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-ethyl-2-piperidin-4-yl-N-(2,3,4-trichlorophenyl)acetamide?
The IUPAC name of (E)-but-2-enedioic acid;N-ethyl-2-piperidin-4-yl-N-(2,3,4-trichlorophenyl)acetamide (CID 67217514) is (E)-but-2-enedioic acid;N-ethyl-2-piperidin-4-yl-N-(2,3,4-trichlorophenyl)acetamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-ethyl-2-piperidin-4-yl-N-(2,3,4-trichlorophenyl)acetamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-ethyl-2-piperidin-4-yl-N-(2,3,4-trichlorophenyl)acetamide is CCN(C(=O)CC1CCNCC1)c1ccc(Cl)c(Cl)c1Cl.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-ethyl-2-piperidin-4-yl-N-(2,3,4-trichlorophenyl)acetamide?
The InChIKey is DEGCFKWSEBSODB-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H19Cl3N2O.C4H4O4/c1-2-20(12-4-3-11(16)14(17)15(12)18)13(21)9-10-5-7-19-8-6-10;5-3(6)1-2-4(7)8/h3-4,10,19H,2,5-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-ethyl-2-piperidin-4-yl-N-(2,3,4-trichlorophenyl)acetamide?
(E)-but-2-enedioic acid;N-ethyl-2-piperidin-4-yl-N-(2,3,4-trichlorophenyl)acetamide has a molecular weight of 465.76 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-ethyl-2-piperidin-4-yl-N-(2,3,4-trichlorophenyl)acetamide is sourced from PubChem (CID 67217514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).