dimethyl (E)-2-[3-cyano-4-(3-methylpiperidin-1-yl)anilino]but-2-enedioate

C19H23N3O4 — CID 168568582

IUPACdimethyl (E)-2-[3-cyano-4-(3-methylpiperidin-1-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(N2CCCC(C)C2)c(C#N)c1)C(=O)OC
InChIInChI=1S/C19H23N3O4/c1-13-5-4-8-22(12-13)17-7-6-15(9-14(17)11-20)21-16(19(24)26-3)10-18(23)25-2/h6-7,9-10,13,21H,4-5,8,12H2,1-3H3/b16-10+
InChIKeyYUSNBQIIFOABTK-MHWRWJLKSA-N
MW357.41 g/mol
LogP2.44
Rot. Bonds5

About dimethyl (E)-2-[3-cyano-4-(3-methylpiperidin-1-yl)anilino]but-2-enedioate

dimethyl (E)-2-[3-cyano-4-(3-methylpiperidin-1-yl)anilino]but-2-enedioate (PubChem CID 168568582) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is dimethyl (E)-2-[3-cyano-4-(3-methylpiperidin-1-yl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-cyano-4-(3-methylpiperidin-1-yl)anilino]but-2-enedioate
PubChem CID168568582
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Namedimethyl (E)-2-[3-cyano-4-(3-methylpiperidin-1-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(N2CCCC(C)C2)c(C#N)c1)C(=O)OC
InChIInChI=1S/C19H23N3O4/c1-13-5-4-8-22(12-13)17-7-6-15(9-14(17)11-20)21-16(19(24)26-3)10-18(23)25-2/h6-7,9-10,13,21H,4-5,8,12H2,1-3H3/b16-10+
InChIKeyYUSNBQIIFOABTK-MHWRWJLKSA-N
XLogP2.44
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid
CID 168570610
dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate
CID 168569840
dimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate
CID 168567327
dimethyl (E)-2-[3-chloro-4-(2-methylpiperidin-1-yl)anilino]but-2-enedioate
CID 168570701
methyl 4-cyano-2-(3-methylpiperidin-1-yl)benzoate
CID 171037114
dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate
CID 168569164
N-(3-chloro-4-cyanophenyl)-3-methylpiperidine-1-carboxamide
CID 47197271
5-(1,3-dioxoisoindol-2-yl)-2-(3-methylpiperidin-1-yl)benzonitrile
CID 168518415
5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083660
2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid
CID 50807477
dimethyl (E)-2-[4-(4-methoxycarbonylpiperidin-1-yl)anilino]but-2-enedioate
CID 168567637
dimethyl (E)-2-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]but-2-enedioate
CID 168567390

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-cyano-4-(3-methylpiperidin-1-yl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-cyano-4-(3-methylpiperidin-1-yl)anilino]but-2-enedioate (CID 168568582) is dimethyl (E)-2-[3-cyano-4-(3-methylpiperidin-1-yl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-cyano-4-(3-methylpiperidin-1-yl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-cyano-4-(3-methylpiperidin-1-yl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(N2CCCC(C)C2)c(C#N)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3-cyano-4-(3-methylpiperidin-1-yl)anilino]but-2-enedioate?
The InChIKey is YUSNBQIIFOABTK-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-13-5-4-8-22(12-13)17-7-6-15(9-14(17)11-20)21-16(19(24)26-3)10-18(23)25-2/h6-7,9-10,13,21H,4-5,8,12H2,1-3H3/b16-10+.
What are the key properties of dimethyl (E)-2-[3-cyano-4-(3-methylpiperidin-1-yl)anilino]but-2-enedioate?
dimethyl (E)-2-[3-cyano-4-(3-methylpiperidin-1-yl)anilino]but-2-enedioate has a molecular weight of 357.41 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-cyano-4-(3-methylpiperidin-1-yl)anilino]but-2-enedioate is sourced from PubChem (CID 168568582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).