bis[10-(4-piperidin-4-yloxyanilino)decyl] (E)-but-2-enedioate

C46H72N4O6 — CID 67748225

IUPACbis[10-(4-piperidin-4-yloxyanilino)decyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCCCCCCCCCCNc1ccc(OC2CCNCC2)cc1)OCCCCCCCCCCNc1ccc(OC2CCNCC2)cc1
InChIInChI=1S/C46H72N4O6/c51-45(53-37-15-11-7-3-1-5-9-13-31-49-39-17-21-41(22-18-39)55-43-27-33-47-34-28-43)25-26-46(52)54-38-16-12-8-4-2-6-10-14-32-50-40-19-23-42(24-20-40)56-44-29-35-48-36-30-44/h17-26,43-44,47-50H,1-16,27-38H2/b26-25+
InChIKeyMCWYPUXOCCDPQS-OCEACIFDSA-N
MW777.10 g/mol
LogP9.36
Rot. Bonds30

About bis[10-(4-piperidin-4-yloxyanilino)decyl] (E)-but-2-enedioate

bis[10-(4-piperidin-4-yloxyanilino)decyl] (E)-but-2-enedioate (PubChem CID 67748225) has the molecular formula C46H72N4O6 and a molecular weight of 777.10 g/mol. Its IUPAC name is bis[10-(4-piperidin-4-yloxyanilino)decyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[10-(4-piperidin-4-yloxyanilino)decyl] (E)-but-2-enedioate
PubChem CID67748225
Molecular FormulaC46H72N4O6
Molecular Weight777.10 g/mol
Exact Mass776.55
IUPAC Namebis[10-(4-piperidin-4-yloxyanilino)decyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCCCCCCCCCCNc1ccc(OC2CCNCC2)cc1)OCCCCCCCCCCNc1ccc(OC2CCNCC2)cc1
InChIInChI=1S/C46H72N4O6/c51-45(53-37-15-11-7-3-1-5-9-13-31-49-39-17-21-41(22-18-39)55-43-27-33-47-34-28-43)25-26-46(52)54-38-16-12-8-4-2-6-10-14-32-50-40-19-23-42(24-20-40)56-44-29-35-48-36-30-44/h17-26,43-44,47-50H,1-16,27-38H2/b26-25+
InChIKeyMCWYPUXOCCDPQS-OCEACIFDSA-N
XLogP9.36
TPSA119.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.10
LogP ≤ 59.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[10-(4-piperidin-4-yloxyanilino)decyl] (E)-but-2-enedioate?
The IUPAC name of bis[10-(4-piperidin-4-yloxyanilino)decyl] (E)-but-2-enedioate (CID 67748225) is bis[10-(4-piperidin-4-yloxyanilino)decyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[10-(4-piperidin-4-yloxyanilino)decyl] (E)-but-2-enedioate?
The canonical SMILES for bis[10-(4-piperidin-4-yloxyanilino)decyl] (E)-but-2-enedioate is O=C(/C=C/C(=O)OCCCCCCCCCCNc1ccc(OC2CCNCC2)cc1)OCCCCCCCCCCNc1ccc(OC2CCNCC2)cc1.
What is the InChIKey of bis[10-(4-piperidin-4-yloxyanilino)decyl] (E)-but-2-enedioate?
The InChIKey is MCWYPUXOCCDPQS-OCEACIFDSA-N. The full InChI is InChI=1S/C46H72N4O6/c51-45(53-37-15-11-7-3-1-5-9-13-31-49-39-17-21-41(22-18-39)55-43-27-33-47-34-28-43)25-26-46(52)54-38-16-12-8-4-2-6-10-14-32-50-40-19-23-42(24-20-40)56-44-29-35-48-36-30-44/h17-26,43-44,47-50H,1-16,27-38H2/b26-25+.
What are the key properties of bis[10-(4-piperidin-4-yloxyanilino)decyl] (E)-but-2-enedioate?
bis[10-(4-piperidin-4-yloxyanilino)decyl] (E)-but-2-enedioate has a molecular weight of 777.10 g/mol, XLogP of 9.36, 30 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[10-(4-piperidin-4-yloxyanilino)decyl] (E)-but-2-enedioate is sourced from PubChem (CID 67748225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).