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

C22H31N3O6 — CID 168568701

IUPACdimethyl (E)-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1)C(=O)OC
InChIInChI=1S/C22H31N3O6/c1-22(2,3)31-21(28)25-12-10-17(11-13-25)23-15-6-8-16(9-7-15)24-18(20(27)30-5)14-19(26)29-4/h6-9,14,17,23-24H,10-13H2,1-5H3/b18-14+
InChIKeyIQPPWYUWLXKDLG-NBVRZTHBSA-N
MW433.51 g/mol
LogP3.14
Rot. Bonds6

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

dimethyl (E)-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate (PubChem CID 168568701) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is dimethyl (E)-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate
PubChem CID168568701
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Namedimethyl (E)-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1)C(=O)OC
InChIInChI=1S/C22H31N3O6/c1-22(2,3)31-21(28)25-12-10-17(11-13-25)23-15-6-8-16(9-7-15)24-18(20(27)30-5)14-19(26)29-4/h6-9,14,17,23-24H,10-13H2,1-5H3/b18-14+
InChIKeyIQPPWYUWLXKDLG-NBVRZTHBSA-N
XLogP3.14
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.14
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-[4-[[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-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate
CID 168569381
dimethyl (E)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]anilino]but-2-enedioate
CID 168568765
dimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate
CID 168568007
tert-butyl 4-(4-propan-2-yloxyanilino)piperidine-1-carboxylate
CID 54491063
tert-butyl 4-[4-methoxy-3-[(E)-prop-1-enyl]anilino]piperidine-1-carboxylate
CID 171103264
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]anilino]piperidine-1-carboxylate
CID 168539252
dimethyl (E)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]but-2-enedioate
CID 168567730
dimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate
CID 168570091
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 4-(3-methoxyanilino)piperidine-1-carboxylate
CID 22557965
tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 67198211

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate (CID 168568701) is dimethyl (E)-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate?
The InChIKey is IQPPWYUWLXKDLG-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-22(2,3)31-21(28)25-12-10-17(11-13-25)23-15-6-8-16(9-7-15)24-18(20(27)30-5)14-19(26)29-4/h6-9,14,17,23-24H,10-13H2,1-5H3/b18-14+.
What are the key properties of dimethyl (E)-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate?
dimethyl (E)-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate has a molecular weight of 433.51 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate is sourced from PubChem (CID 168568701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).