dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate

C18H22N2O5 — CID 168568395

IUPACdimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1C(=O)N1CCCCC1)C(=O)OC
InChIInChI=1S/C18H22N2O5/c1-24-16(21)12-15(18(23)25-2)19-14-9-5-4-8-13(14)17(22)20-10-6-3-7-11-20/h4-5,8-9,12,19H,3,6-7,10-11H2,1-2H3/b15-12+
InChIKeyLGWILYHZEDFSIX-NTCAYCPXSA-N
MW346.38 g/mol
LogP1.95
Rot. Bonds5

About dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate

dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate (PubChem CID 168568395) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate
PubChem CID168568395
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namedimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1C(=O)N1CCCCC1)C(=O)OC
InChIInChI=1S/C18H22N2O5/c1-24-16(21)12-15(18(23)25-2)19-14-9-5-4-8-13(14)17(22)20-10-6-3-7-11-20/h4-5,8-9,12,19H,3,6-7,10-11H2,1-2H3/b15-12+
InChIKeyLGWILYHZEDFSIX-NTCAYCPXSA-N
XLogP1.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[4-chloro-2-(piperidine-1-carbonyl)anilino]but-2-enedioate
CID 168569953
methyl N-[2-(pyrrolidine-1-carbonyl)phenyl]carbamate
CID 551078
dimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate
CID 168567417
dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate
CID 168570158
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 6234232
1-N,4-N-bis[2-(azepane-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 4938376
dimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate
CID 168566195
2-amino-N-[2-(piperidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 119268834
N,N'-bis[2-(piperidine-1-carbonyl)phenyl]decanediamide
CID 17080136
N-[2-(azepane-1-carbonyl)phenyl]-2-chlorobenzamide
CID 2985638
phenyl N-[2-(piperidine-1-carbonyl)phenyl]carbamate
CID 5064949
2,2-diphenyl-N-[2-(piperidine-1-carbonyl)phenyl]acetamide
CID 1341137

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate (CID 168568395) is dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccccc1C(=O)N1CCCCC1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate?
The InChIKey is LGWILYHZEDFSIX-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-24-16(21)12-15(18(23)25-2)19-14-9-5-4-8-13(14)17(22)20-10-6-3-7-11-20/h4-5,8-9,12,19H,3,6-7,10-11H2,1-2H3/b15-12+.
What are the key properties of dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate?
dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate has a molecular weight of 346.38 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate is sourced from PubChem (CID 168568395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).