dimethyl (E)-2-[3-[(2-carbamoyl-4-pyridinyl)oxy]anilino]but-2-enedioate

C18H17N3O6 — CID 168567103

IUPACdimethyl (E)-2-[3-[(2-carbamoyl-4-pyridinyl)oxy]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(Oc2ccnc(C(N)=O)c2)c1)C(=O)OC
InChIInChI=1S/C18H17N3O6/c1-25-16(22)10-15(18(24)26-2)21-11-4-3-5-12(8-11)27-13-6-7-20-14(9-13)17(19)23/h3-10,21H,1-2H3,(H2,19,23)/b15-10+
InChIKeyMNSZQUGGXGALAZ-XNTDXEJSSA-N
MW371.35 g/mol
LogP1.61
Rot. Bonds7

About dimethyl (E)-2-[3-[(2-carbamoyl-4-pyridinyl)oxy]anilino]but-2-enedioate

dimethyl (E)-2-[3-[(2-carbamoyl-4-pyridinyl)oxy]anilino]but-2-enedioate (PubChem CID 168567103) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is dimethyl (E)-2-[3-[(2-carbamoyl-4-pyridinyl)oxy]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-[(2-carbamoyl-4-pyridinyl)oxy]anilino]but-2-enedioate
PubChem CID168567103
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Namedimethyl (E)-2-[3-[(2-carbamoyl-4-pyridinyl)oxy]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(Oc2ccnc(C(N)=O)c2)c1)C(=O)OC
InChIInChI=1S/C18H17N3O6/c1-25-16(22)10-15(18(24)26-2)21-11-4-3-5-12(8-11)27-13-6-7-20-14(9-13)17(19)23/h3-10,21H,1-2H3,(H2,19,23)/b15-10+
InChIKeyMNSZQUGGXGALAZ-XNTDXEJSSA-N
XLogP1.61
TPSA129.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 dimethyl (E)-2-[3-[(2-carbamoyl-4-pyridinyl)oxy]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-[(2-carbamoyl-4-pyridinyl)oxy]anilino]but-2-enedioate (CID 168567103) is dimethyl (E)-2-[3-[(2-carbamoyl-4-pyridinyl)oxy]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-[(2-carbamoyl-4-pyridinyl)oxy]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-[(2-carbamoyl-4-pyridinyl)oxy]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cccc(Oc2ccnc(C(N)=O)c2)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3-[(2-carbamoyl-4-pyridinyl)oxy]anilino]but-2-enedioate?
The InChIKey is MNSZQUGGXGALAZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-25-16(22)10-15(18(24)26-2)21-11-4-3-5-12(8-11)27-13-6-7-20-14(9-13)17(19)23/h3-10,21H,1-2H3,(H2,19,23)/b15-10+.
What are the key properties of dimethyl (E)-2-[3-[(2-carbamoyl-4-pyridinyl)oxy]anilino]but-2-enedioate?
dimethyl (E)-2-[3-[(2-carbamoyl-4-pyridinyl)oxy]anilino]but-2-enedioate has a molecular weight of 371.35 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-[(2-carbamoyl-4-pyridinyl)oxy]anilino]but-2-enedioate is sourced from PubChem (CID 168567103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).