dimethyl (E)-2-[4-[3-(cyclopropylamino)-3-oxopropyl]anilino]but-2-enedioate

C18H22N2O5 — CID 168566316

IUPACdimethyl (E)-2-[4-[3-(cyclopropylamino)-3-oxopropyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(CCC(=O)NC2CC2)cc1)C(=O)OC
InChIInChI=1S/C18H22N2O5/c1-24-17(22)11-15(18(23)25-2)19-13-6-3-12(4-7-13)5-10-16(21)20-14-8-9-14/h3-4,6-7,11,14,19H,5,8-10H2,1-2H3,(H,20,21)/b15-11+
InChIKeyYGLKUYUNOCYSNG-RVDMUPIBSA-N
MW346.38 g/mol
LogP1.54
Rot. Bonds8

About dimethyl (E)-2-[4-[3-(cyclopropylamino)-3-oxopropyl]anilino]but-2-enedioate

dimethyl (E)-2-[4-[3-(cyclopropylamino)-3-oxopropyl]anilino]but-2-enedioate (PubChem CID 168566316) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is dimethyl (E)-2-[4-[3-(cyclopropylamino)-3-oxopropyl]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-[3-(cyclopropylamino)-3-oxopropyl]anilino]but-2-enedioate
PubChem CID168566316
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namedimethyl (E)-2-[4-[3-(cyclopropylamino)-3-oxopropyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(CCC(=O)NC2CC2)cc1)C(=O)OC
InChIInChI=1S/C18H22N2O5/c1-24-17(22)11-15(18(23)25-2)19-13-6-3-12(4-7-13)5-10-16(21)20-14-8-9-14/h3-4,6-7,11,14,19H,5,8-10H2,1-2H3,(H,20,21)/b15-11+
InChIKeyYGLKUYUNOCYSNG-RVDMUPIBSA-N
XLogP1.54
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.54
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

dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate
CID 168568822
dimethyl (E)-2-[4-(cyclopentylcarbamoyl)anilino]but-2-enedioate
CID 168568513
dimethyl (E)-2-[4-(cyclopropylsulfamoyl)anilino]but-2-enedioate
CID 168570251
N-(4-chlorocyclohexyl)-3-(4-methoxyphenyl)propanamide
CID 114297242
N-cyclopropyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110406403
N-(4-aminocyclohexyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 119478687
dimethyl (E)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]but-2-enedioate
CID 168566177
3-(4-tert-butylphenyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]propanamide
CID 55532868
dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168570010
dimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate
CID 168568896
N-(4-methylcyclohexyl)-3-phenylpropanamide
CID 78786023
3-(4-methoxyphenyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119388852

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-[3-(cyclopropylamino)-3-oxopropyl]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-[3-(cyclopropylamino)-3-oxopropyl]anilino]but-2-enedioate (CID 168566316) is dimethyl (E)-2-[4-[3-(cyclopropylamino)-3-oxopropyl]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-[3-(cyclopropylamino)-3-oxopropyl]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-[3-(cyclopropylamino)-3-oxopropyl]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(CCC(=O)NC2CC2)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-[3-(cyclopropylamino)-3-oxopropyl]anilino]but-2-enedioate?
The InChIKey is YGLKUYUNOCYSNG-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-24-17(22)11-15(18(23)25-2)19-13-6-3-12(4-7-13)5-10-16(21)20-14-8-9-14/h3-4,6-7,11,14,19H,5,8-10H2,1-2H3,(H,20,21)/b15-11+.
What are the key properties of dimethyl (E)-2-[4-[3-(cyclopropylamino)-3-oxopropyl]anilino]but-2-enedioate?
dimethyl (E)-2-[4-[3-(cyclopropylamino)-3-oxopropyl]anilino]but-2-enedioate has a molecular weight of 346.38 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-[3-(cyclopropylamino)-3-oxopropyl]anilino]but-2-enedioate is sourced from PubChem (CID 168566316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).