dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate

C18H24N2O5 — CID 168569840

IUPACdimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(N2CCCCC2)c(OC)c1)C(=O)OC
InChIInChI=1S/C18H24N2O5/c1-23-16-11-13(7-8-15(16)20-9-5-4-6-10-20)19-14(18(22)25-3)12-17(21)24-2/h7-8,11-12,19H,4-6,9-10H2,1-3H3/b14-12+
InChIKeyPAGZZKZTVHQUMP-WYMLVPIESA-N
MW348.40 g/mol
LogP2.33
Rot. Bonds6

About dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate

dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate (PubChem CID 168569840) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate
PubChem CID168569840
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Namedimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(N2CCCCC2)c(OC)c1)C(=O)OC
InChIInChI=1S/C18H24N2O5/c1-23-16-11-13(7-8-15(16)20-9-5-4-6-10-20)19-14(18(22)25-3)12-17(21)24-2/h7-8,11-12,19H,4-6,9-10H2,1-3H3/b14-12+
InChIKeyPAGZZKZTVHQUMP-WYMLVPIESA-N
XLogP2.33
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid
CID 168570610
dimethyl (E)-2-(4-bromo-3-methoxyanilino)but-2-enedioate
CID 168570185
dimethyl (E)-2-(3-bromo-4-morpholin-4-ylanilino)but-2-enedioate
CID 168570212
dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate
CID 168568697
dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate
CID 168569164
dimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate
CID 168566189
dimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate
CID 168565971
dimethyl (E)-2-[3-chloro-4-(2-methylpiperidin-1-yl)anilino]but-2-enedioate
CID 168570701
dimethyl (E)-2-[3-cyano-4-(3-methylpiperidin-1-yl)anilino]but-2-enedioate
CID 168568582
dimethyl (E)-2-(2,5-dimethoxy-4-morpholin-4-ylanilino)but-2-enedioate
CID 168568591
dimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate
CID 168567417
1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate
CID 134869272

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate (CID 168569840) is dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate is COC(=O)/C=C(/Nc1ccc(N2CCCCC2)c(OC)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate?
The InChIKey is PAGZZKZTVHQUMP-WYMLVPIESA-N. The full InChI is InChI=1S/C18H24N2O5/c1-23-16-11-13(7-8-15(16)20-9-5-4-6-10-20)19-14(18(22)25-3)12-17(21)24-2/h7-8,11-12,19H,4-6,9-10H2,1-3H3/b14-12+.
What are the key properties of dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate?
dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate has a molecular weight of 348.40 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate is sourced from PubChem (CID 168569840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).