bis((E)-but-2-enedioic acid);2-[4-(2-methylphenyl)piperazin-1-yl]acetamide

C21H27N3O9 — CID 6450746

IUPACbis((E)-but-2-enedioic acid);2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
SMILESCc1ccccc1N1CCN(CC(N)=O)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H19N3O.2C4H4O4/c1-11-4-2-3-5-12(11)16-8-6-15(7-9-16)10-13(14)17;2*5-3(6)1-2-4(7)8/h2-5H,6-10H2,1H3,(H2,14,17);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyMJDKIMXXGQERBL-LVEZLNDCSA-N
MW465.46 g/mol
LogP0.03
Rot. Bonds7

About bis((E)-but-2-enedioic acid);2-[4-(2-methylphenyl)piperazin-1-yl]acetamide

bis((E)-but-2-enedioic acid);2-[4-(2-methylphenyl)piperazin-1-yl]acetamide (PubChem CID 6450746) has the molecular formula C21H27N3O9 and a molecular weight of 465.46 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);2-[4-(2-methylphenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
PubChem CID6450746
Molecular FormulaC21H27N3O9
Molecular Weight465.46 g/mol
Exact Mass465.17
IUPAC Namebis((E)-but-2-enedioic acid);2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
SMILESCc1ccccc1N1CCN(CC(N)=O)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H19N3O.2C4H4O4/c1-11-4-2-3-5-12(11)16-8-6-15(7-9-16)10-13(14)17;2*5-3(6)1-2-4(7)8/h2-5H,6-10H2,1H3,(H2,14,17);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyMJDKIMXXGQERBL-LVEZLNDCSA-N
XLogP0.03
TPSA198.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 bis((E)-but-2-enedioic acid);2-[4-(2-methylphenyl)piperazin-1-yl]acetamide?
The IUPAC name of bis((E)-but-2-enedioic acid);2-[4-(2-methylphenyl)piperazin-1-yl]acetamide (CID 6450746) is bis((E)-but-2-enedioic acid);2-[4-(2-methylphenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for bis((E)-but-2-enedioic acid);2-[4-(2-methylphenyl)piperazin-1-yl]acetamide?
The canonical SMILES for bis((E)-but-2-enedioic acid);2-[4-(2-methylphenyl)piperazin-1-yl]acetamide is Cc1ccccc1N1CCN(CC(N)=O)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);2-[4-(2-methylphenyl)piperazin-1-yl]acetamide?
The InChIKey is MJDKIMXXGQERBL-LVEZLNDCSA-N. The full InChI is InChI=1S/C13H19N3O.2C4H4O4/c1-11-4-2-3-5-12(11)16-8-6-15(7-9-16)10-13(14)17;2*5-3(6)1-2-4(7)8/h2-5H,6-10H2,1H3,(H2,14,17);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);2-[4-(2-methylphenyl)piperazin-1-yl]acetamide?
bis((E)-but-2-enedioic acid);2-[4-(2-methylphenyl)piperazin-1-yl]acetamide has a molecular weight of 465.46 g/mol, XLogP of 0.03, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);2-[4-(2-methylphenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 6450746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).