dimethyl (E)-2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)anilino]but-2-enedioate

C19H22N2O6 — CID 168566996

IUPACdimethyl (E)-2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)anilino]but-2-enedioate
SMILESCCC1(c2ccc(N/C(=C/C(=O)OC)C(=O)OC)cc2)CCC(=O)NC1=O
InChIInChI=1S/C19H22N2O6/c1-4-19(10-9-15(22)21-18(19)25)12-5-7-13(8-6-12)20-14(17(24)27-3)11-16(23)26-2/h5-8,11,20H,4,9-10H2,1-3H3,(H,21,22,25)/b14-11+
InChIKeyYXHDSDDRROYOSU-SDNWHVSQSA-N
MW374.39 g/mol
LogP1.41
Rot. Bonds6

About dimethyl (E)-2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)anilino]but-2-enedioate

dimethyl (E)-2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)anilino]but-2-enedioate (PubChem CID 168566996) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is dimethyl (E)-2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)anilino]but-2-enedioate
PubChem CID168566996
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Namedimethyl (E)-2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)anilino]but-2-enedioate
SMILESCCC1(c2ccc(N/C(=C/C(=O)OC)C(=O)OC)cc2)CCC(=O)NC1=O
InChIInChI=1S/C19H22N2O6/c1-4-19(10-9-15(22)21-18(19)25)12-5-7-13(8-6-12)20-14(17(24)27-3)11-16(23)26-2/h5-8,11,20H,4,9-10H2,1-3H3,(H,21,22,25)/b14-11+
InChIKeyYXHDSDDRROYOSU-SDNWHVSQSA-N
XLogP1.41
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)anilino]but-2-enedioate (CID 168566996) is dimethyl (E)-2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)anilino]but-2-enedioate is CCC1(c2ccc(N/C(=C/C(=O)OC)C(=O)OC)cc2)CCC(=O)NC1=O.
What is the InChIKey of dimethyl (E)-2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)anilino]but-2-enedioate?
The InChIKey is YXHDSDDRROYOSU-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-4-19(10-9-15(22)21-18(19)25)12-5-7-13(8-6-12)20-14(17(24)27-3)11-16(23)26-2/h5-8,11,20H,4,9-10H2,1-3H3,(H,21,22,25)/b14-11+.
What are the key properties of dimethyl (E)-2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)anilino]but-2-enedioate?
dimethyl (E)-2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)anilino]but-2-enedioate has a molecular weight of 374.39 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)anilino]but-2-enedioate is sourced from PubChem (CID 168566996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).