dimethyl (E)-2-[5-chloro-2-(dimethylcarbamoyl)anilino]but-2-enedioate

C15H17ClN2O5 — CID 168566085

IUPACdimethyl (E)-2-[5-chloro-2-(dimethylcarbamoyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(Cl)ccc1C(=O)N(C)C)C(=O)OC
InChIInChI=1S/C15H17ClN2O5/c1-18(2)14(20)10-6-5-9(16)7-11(10)17-12(15(21)23-4)8-13(19)22-3/h5-8,17H,1-4H3/b12-8+
InChIKeyQBSODDZDUULCRS-XYOKQWHBSA-N
MW340.76 g/mol
LogP1.68
Rot. Bonds5

About dimethyl (E)-2-[5-chloro-2-(dimethylcarbamoyl)anilino]but-2-enedioate

dimethyl (E)-2-[5-chloro-2-(dimethylcarbamoyl)anilino]but-2-enedioate (PubChem CID 168566085) has the molecular formula C15H17ClN2O5 and a molecular weight of 340.76 g/mol. Its IUPAC name is dimethyl (E)-2-[5-chloro-2-(dimethylcarbamoyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[5-chloro-2-(dimethylcarbamoyl)anilino]but-2-enedioate
PubChem CID168566085
Molecular FormulaC15H17ClN2O5
Molecular Weight340.76 g/mol
Exact Mass340.08
IUPAC Namedimethyl (E)-2-[5-chloro-2-(dimethylcarbamoyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(Cl)ccc1C(=O)N(C)C)C(=O)OC
InChIInChI=1S/C15H17ClN2O5/c1-18(2)14(20)10-6-5-9(16)7-11(10)17-12(15(21)23-4)8-13(19)22-3/h5-8,17H,1-4H3/b12-8+
InChIKeyQBSODDZDUULCRS-XYOKQWHBSA-N
XLogP1.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 51.68
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

4-chloro-2-[(2-chloroacetyl)amino]-N,N-dimethylbenzamide
CID 43695965
dimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate
CID 168569734
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
methyl 2-[5-chloro-2-(dimethylcarbamoyl)anilino]propanoate
CID 66172721
dimethyl (E)-2-[4-chloro-2-(piperidine-1-carbonyl)anilino]but-2-enedioate
CID 168569953
dimethyl (Z)-2-[4-chloro-2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]anilino]but-2-enedioate
CID 98261372
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid
CID 168566055
2-(2-bromopropanoylamino)-4-chloro-N,N-dimethylbenzamide
CID 114014319
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
dimethyl (E)-2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]but-2-enedioate
CID 168566063
4-chloro-2-(2,2-dimethoxyethylamino)-N,N-dimethylbenzamide
CID 55234275

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[5-chloro-2-(dimethylcarbamoyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[5-chloro-2-(dimethylcarbamoyl)anilino]but-2-enedioate (CID 168566085) is dimethyl (E)-2-[5-chloro-2-(dimethylcarbamoyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[5-chloro-2-(dimethylcarbamoyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[5-chloro-2-(dimethylcarbamoyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cc(Cl)ccc1C(=O)N(C)C)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[5-chloro-2-(dimethylcarbamoyl)anilino]but-2-enedioate?
The InChIKey is QBSODDZDUULCRS-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H17ClN2O5/c1-18(2)14(20)10-6-5-9(16)7-11(10)17-12(15(21)23-4)8-13(19)22-3/h5-8,17H,1-4H3/b12-8+.
What are the key properties of dimethyl (E)-2-[5-chloro-2-(dimethylcarbamoyl)anilino]but-2-enedioate?
dimethyl (E)-2-[5-chloro-2-(dimethylcarbamoyl)anilino]but-2-enedioate has a molecular weight of 340.76 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[5-chloro-2-(dimethylcarbamoyl)anilino]but-2-enedioate is sourced from PubChem (CID 168566085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).