dimethyl (E)-2-[4-(4-methoxycarbonylpiperidin-1-yl)anilino]but-2-enedioate

C19H24N2O6 — CID 168567637

IUPACdimethyl (E)-2-[4-(4-methoxycarbonylpiperidin-1-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(N2CCC(C(=O)OC)CC2)cc1)C(=O)OC
InChIInChI=1S/C19H24N2O6/c1-25-17(22)12-16(19(24)27-3)20-14-4-6-15(7-5-14)21-10-8-13(9-11-21)18(23)26-2/h4-7,12-13,20H,8-11H2,1-3H3/b16-12+
InChIKeyUZOVJCMAHWGDBQ-FOWTUZBSSA-N
MW376.41 g/mol
LogP1.72
Rot. Bonds6

About dimethyl (E)-2-[4-(4-methoxycarbonylpiperidin-1-yl)anilino]but-2-enedioate

dimethyl (E)-2-[4-(4-methoxycarbonylpiperidin-1-yl)anilino]but-2-enedioate (PubChem CID 168567637) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is dimethyl (E)-2-[4-(4-methoxycarbonylpiperidin-1-yl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-(4-methoxycarbonylpiperidin-1-yl)anilino]but-2-enedioate
PubChem CID168567637
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Namedimethyl (E)-2-[4-(4-methoxycarbonylpiperidin-1-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(N2CCC(C(=O)OC)CC2)cc1)C(=O)OC
InChIInChI=1S/C19H24N2O6/c1-25-17(22)12-16(19(24)27-3)20-14-4-6-15(7-5-14)21-10-8-13(9-11-21)18(23)26-2/h4-7,12-13,20H,8-11H2,1-3H3/b16-12+
InChIKeyUZOVJCMAHWGDBQ-FOWTUZBSSA-N
XLogP1.72
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-(4-methoxycarbonylpiperidin-1-yl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-(4-methoxycarbonylpiperidin-1-yl)anilino]but-2-enedioate (CID 168567637) is dimethyl (E)-2-[4-(4-methoxycarbonylpiperidin-1-yl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-(4-methoxycarbonylpiperidin-1-yl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-(4-methoxycarbonylpiperidin-1-yl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(N2CCC(C(=O)OC)CC2)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-(4-methoxycarbonylpiperidin-1-yl)anilino]but-2-enedioate?
The InChIKey is UZOVJCMAHWGDBQ-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-25-17(22)12-16(19(24)27-3)20-14-4-6-15(7-5-14)21-10-8-13(9-11-21)18(23)26-2/h4-7,12-13,20H,8-11H2,1-3H3/b16-12+.
What are the key properties of dimethyl (E)-2-[4-(4-methoxycarbonylpiperidin-1-yl)anilino]but-2-enedioate?
dimethyl (E)-2-[4-(4-methoxycarbonylpiperidin-1-yl)anilino]but-2-enedioate has a molecular weight of 376.41 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-(4-methoxycarbonylpiperidin-1-yl)anilino]but-2-enedioate is sourced from PubChem (CID 168567637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).