dimethyl (E)-2-[2-[(4-hydroxycyclohexyl)amino]anilino]but-2-enedioate

C18H24N2O5 — CID 168567590

IUPACdimethyl (E)-2-[2-[(4-hydroxycyclohexyl)amino]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1NC1CCC(O)CC1)C(=O)OC
InChIInChI=1S/C18H24N2O5/c1-24-17(22)11-16(18(23)25-2)20-15-6-4-3-5-14(15)19-12-7-9-13(21)10-8-12/h3-6,11-13,19-21H,7-10H2,1-2H3/b16-11+
InChIKeyPGDVYJDRMMLIDZ-LFIBNONCSA-N
MW348.40 g/mol
LogP2.04
Rot. Bonds6

About dimethyl (E)-2-[2-[(4-hydroxycyclohexyl)amino]anilino]but-2-enedioate

dimethyl (E)-2-[2-[(4-hydroxycyclohexyl)amino]anilino]but-2-enedioate (PubChem CID 168567590) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is dimethyl (E)-2-[2-[(4-hydroxycyclohexyl)amino]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-[(4-hydroxycyclohexyl)amino]anilino]but-2-enedioate
PubChem CID168567590
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Namedimethyl (E)-2-[2-[(4-hydroxycyclohexyl)amino]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1NC1CCC(O)CC1)C(=O)OC
InChIInChI=1S/C18H24N2O5/c1-24-17(22)11-16(18(23)25-2)20-15-6-4-3-5-14(15)19-12-7-9-13(21)10-8-12/h3-6,11-13,19-21H,7-10H2,1-2H3/b16-11+
InChIKeyPGDVYJDRMMLIDZ-LFIBNONCSA-N
XLogP2.04
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
dimethyl (E)-2-[2-[(4-ethylcyclohexyl)carbamoyl]anilino]but-2-enedioate
CID 168570065
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-(2-sulfamoylanilino)but-2-enedioate
CID 13001549
dimethyl (E)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]but-2-enedioate
CID 168567730
dimethyl (E)-2-[2-(methoxymethoxy)anilino]but-2-enedioate
CID 168570585
dimethyl (E)-2-[4-(cyclopropylsulfamoyl)anilino]but-2-enedioate
CID 168570251
dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate
CID 168568395
dimethyl (E)-2-[2-(pyrrolidin-1-ylmethyl)anilino]but-2-enedioate
CID 168566366
dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate
CID 168566495

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-[(4-hydroxycyclohexyl)amino]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-[(4-hydroxycyclohexyl)amino]anilino]but-2-enedioate (CID 168567590) is dimethyl (E)-2-[2-[(4-hydroxycyclohexyl)amino]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-[(4-hydroxycyclohexyl)amino]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-[(4-hydroxycyclohexyl)amino]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccccc1NC1CCC(O)CC1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-[(4-hydroxycyclohexyl)amino]anilino]but-2-enedioate?
The InChIKey is PGDVYJDRMMLIDZ-LFIBNONCSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-24-17(22)11-16(18(23)25-2)20-15-6-4-3-5-14(15)19-12-7-9-13(21)10-8-12/h3-6,11-13,19-21H,7-10H2,1-2H3/b16-11+.
What are the key properties of dimethyl (E)-2-[2-[(4-hydroxycyclohexyl)amino]anilino]but-2-enedioate?
dimethyl (E)-2-[2-[(4-hydroxycyclohexyl)amino]anilino]but-2-enedioate has a molecular weight of 348.40 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-[(4-hydroxycyclohexyl)amino]anilino]but-2-enedioate is sourced from PubChem (CID 168567590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).