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

C18H22N2O5 — CID 168568513

IUPACdimethyl (E)-2-[4-(cyclopentylcarbamoyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(C(=O)NC2CCCC2)cc1)C(=O)OC
InChIInChI=1S/C18H22N2O5/c1-24-16(21)11-15(18(23)25-2)19-14-9-7-12(8-10-14)17(22)20-13-5-3-4-6-13/h7-11,13,19H,3-6H2,1-2H3,(H,20,22)/b15-11+
InChIKeyGTVBLJPUEIRQAX-RVDMUPIBSA-N
MW346.38 g/mol
LogP2.00
Rot. Bonds6

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

dimethyl (E)-2-[4-(cyclopentylcarbamoyl)anilino]but-2-enedioate (PubChem CID 168568513) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is dimethyl (E)-2-[4-(cyclopentylcarbamoyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-(cyclopentylcarbamoyl)anilino]but-2-enedioate
PubChem CID168568513
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namedimethyl (E)-2-[4-(cyclopentylcarbamoyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(C(=O)NC2CCCC2)cc1)C(=O)OC
InChIInChI=1S/C18H22N2O5/c1-24-16(21)11-15(18(23)25-2)19-14-9-7-12(8-10-14)17(22)20-13-5-3-4-6-13/h7-11,13,19H,3-6H2,1-2H3,(H,20,22)/b15-11+
InChIKeyGTVBLJPUEIRQAX-RVDMUPIBSA-N
XLogP2.00
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-acetamido-N-cyclooctylbenzamide
CID 2990044
dimethyl (E)-2-[4-[3-(cyclopropylamino)-3-oxopropyl]anilino]but-2-enedioate
CID 168566316
4-[(2-chloroacetyl)amino]-N-cyclopentylbenzamide
CID 16640624
4-[[3-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenyl]-3-oxopropanoyl]amino]benzoic acid
CID 168568509
4-benzamido-N-cyclopentylbenzamide
CID 1262350
N-cycloheptyl-4-(methylamino)benzamide
CID 62165627
N-cyclooctyl-4-(2-methylpropanoylamino)benzamide
CID 3901295
N-cyclohexyl-4-(propanoylamino)benzamide
CID 977209
N,N'-bis[4-(cyclohexylcarbamoyl)phenyl]hexanediamide
CID 43878588
4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
CID 28587900
4-N-(4-chlorophenyl)-1-N-cyclopentylbenzene-1,4-dicarboxamide
CID 109044491
dimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate
CID 168568895

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-(cyclopentylcarbamoyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-(cyclopentylcarbamoyl)anilino]but-2-enedioate (CID 168568513) is dimethyl (E)-2-[4-(cyclopentylcarbamoyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-(cyclopentylcarbamoyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-(cyclopentylcarbamoyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(C(=O)NC2CCCC2)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-(cyclopentylcarbamoyl)anilino]but-2-enedioate?
The InChIKey is GTVBLJPUEIRQAX-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-24-16(21)11-15(18(23)25-2)19-14-9-7-12(8-10-14)17(22)20-13-5-3-4-6-13/h7-11,13,19H,3-6H2,1-2H3,(H,20,22)/b15-11+.
What are the key properties of dimethyl (E)-2-[4-(cyclopentylcarbamoyl)anilino]but-2-enedioate?
dimethyl (E)-2-[4-(cyclopentylcarbamoyl)anilino]but-2-enedioate has a molecular weight of 346.38 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-(cyclopentylcarbamoyl)anilino]but-2-enedioate is sourced from PubChem (CID 168568513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).