dimethyl (E)-2-[2-[[2-(dimethylamino)acetyl]amino]-5-methylanilino]but-2-enedioate

C17H23N3O5 — CID 168570113

IUPACdimethyl (E)-2-[2-[[2-(dimethylamino)acetyl]amino]-5-methylanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C)ccc1NC(=O)CN(C)C)C(=O)OC
InChIInChI=1S/C17H23N3O5/c1-11-6-7-12(19-15(21)10-20(2)3)13(8-11)18-14(17(23)25-5)9-16(22)24-4/h6-9,18H,10H2,1-5H3,(H,19,21)/b14-9+
InChIKeyHKQLMJAODMXHCE-NTEUORMPSA-N
MW349.39 g/mol
LogP1.14
Rot. Bonds7

About dimethyl (E)-2-[2-[[2-(dimethylamino)acetyl]amino]-5-methylanilino]but-2-enedioate

dimethyl (E)-2-[2-[[2-(dimethylamino)acetyl]amino]-5-methylanilino]but-2-enedioate (PubChem CID 168570113) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is dimethyl (E)-2-[2-[[2-(dimethylamino)acetyl]amino]-5-methylanilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-[[2-(dimethylamino)acetyl]amino]-5-methylanilino]but-2-enedioate
PubChem CID168570113
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Namedimethyl (E)-2-[2-[[2-(dimethylamino)acetyl]amino]-5-methylanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C)ccc1NC(=O)CN(C)C)C(=O)OC
InChIInChI=1S/C17H23N3O5/c1-11-6-7-12(19-15(21)10-20(2)3)13(8-11)18-14(17(23)25-5)9-16(22)24-4/h6-9,18H,10H2,1-5H3,(H,19,21)/b14-9+
InChIKeyHKQLMJAODMXHCE-NTEUORMPSA-N
XLogP1.14
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
dimethyl (E)-2-(5-methyl-2-pyrrol-1-ylanilino)but-2-enedioate
CID 168570409
dimethyl (E)-2-[2-[hydroxy(phenyl)methyl]-4-methylanilino]but-2-enedioate
CID 168569250
N-[4-methyl-2-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
CID 141023535
dimethyl (E)-2-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]anilino]but-2-enedioate
CID 168569731
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid
CID 168566607
dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
CID 168568946
6-(dimethylamino)-N-[2-[[2-(dimethylamino)acetyl]amino]-5-methylphenyl]pyridine-3-carboxamide
CID 131941529
dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate
CID 168569068
dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate
CID 168568822
dimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate
CID 168570100
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid
CID 168569978

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-[[2-(dimethylamino)acetyl]amino]-5-methylanilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-[[2-(dimethylamino)acetyl]amino]-5-methylanilino]but-2-enedioate (CID 168570113) is dimethyl (E)-2-[2-[[2-(dimethylamino)acetyl]amino]-5-methylanilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-[[2-(dimethylamino)acetyl]amino]-5-methylanilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-[[2-(dimethylamino)acetyl]amino]-5-methylanilino]but-2-enedioate is COC(=O)/C=C(/Nc1cc(C)ccc1NC(=O)CN(C)C)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-[[2-(dimethylamino)acetyl]amino]-5-methylanilino]but-2-enedioate?
The InChIKey is HKQLMJAODMXHCE-NTEUORMPSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-11-6-7-12(19-15(21)10-20(2)3)13(8-11)18-14(17(23)25-5)9-16(22)24-4/h6-9,18H,10H2,1-5H3,(H,19,21)/b14-9+.
What are the key properties of dimethyl (E)-2-[2-[[2-(dimethylamino)acetyl]amino]-5-methylanilino]but-2-enedioate?
dimethyl (E)-2-[2-[[2-(dimethylamino)acetyl]amino]-5-methylanilino]but-2-enedioate has a molecular weight of 349.39 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-[[2-(dimethylamino)acetyl]amino]-5-methylanilino]but-2-enedioate is sourced from PubChem (CID 168570113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).