dimethyl (E)-2-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate

C22H30BrN3O6 — CID 168569381

IUPACdimethyl (E)-2-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(Br)ccc1NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC
InChIInChI=1S/C22H30BrN3O6/c1-22(2,3)32-21(29)26-10-8-15(9-11-26)24-16-7-6-14(23)12-17(16)25-18(20(28)31-5)13-19(27)30-4/h6-7,12-13,15,24-25H,8-11H2,1-5H3/b18-13+
InChIKeyHSTYYBSHYVQCJQ-QGOAFFKASA-N
MW512.40 g/mol
LogP3.90
Rot. Bonds6

About dimethyl (E)-2-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate

dimethyl (E)-2-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate (PubChem CID 168569381) has the molecular formula C22H30BrN3O6 and a molecular weight of 512.40 g/mol. Its IUPAC name is dimethyl (E)-2-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate
PubChem CID168569381
Molecular FormulaC22H30BrN3O6
Molecular Weight512.40 g/mol
Exact Mass511.13
IUPAC Namedimethyl (E)-2-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(Br)ccc1NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC
InChIInChI=1S/C22H30BrN3O6/c1-22(2,3)32-21(29)26-10-8-15(9-11-26)24-16-7-6-14(23)12-17(16)25-18(20(28)31-5)13-19(27)30-4/h6-7,12-13,15,24-25H,8-11H2,1-5H3/b18-13+
InChIKeyHSTYYBSHYVQCJQ-QGOAFFKASA-N
XLogP3.90
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.40
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (E)-2-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate with MolForge

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Related Compounds

dimethyl (E)-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate
CID 168568701
dimethyl (E)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]anilino]but-2-enedioate
CID 168568765
tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
dimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate
CID 168568007
dimethyl (E)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]but-2-enedioate
CID 168567730
tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate
CID 70872672
tert-butyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-bromoanilino]piperidine-1-carboxylate
CID 168603549
dimethyl 1-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate
CID 168648148
tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172
tert-butyl 4-[5-bromo-2-[1-hydroxy-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]anilino]piperidine-1-carboxylate
CID 155276130
dimethyl (E)-2-[2-[(4-hydroxycyclohexyl)amino]anilino]but-2-enedioate
CID 168567590

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate (CID 168569381) is dimethyl (E)-2-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cc(Br)ccc1NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate?
The InChIKey is HSTYYBSHYVQCJQ-QGOAFFKASA-N. The full InChI is InChI=1S/C22H30BrN3O6/c1-22(2,3)32-21(29)26-10-8-15(9-11-26)24-16-7-6-14(23)12-17(16)25-18(20(28)31-5)13-19(27)30-4/h6-7,12-13,15,24-25H,8-11H2,1-5H3/b18-13+.
What are the key properties of dimethyl (E)-2-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate?
dimethyl (E)-2-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate has a molecular weight of 512.40 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate is sourced from PubChem (CID 168569381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).