dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate

C20H20N2O6 — CID 168570158

IUPACdimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1C(=O)Nc1ccccc1OC)C(=O)OC
InChIInChI=1S/C20H20N2O6/c1-26-17-11-7-6-10-15(17)22-19(24)13-8-4-5-9-14(13)21-16(20(25)28-3)12-18(23)27-2/h4-12,21H,1-3H3,(H,22,24)/b16-12+
InChIKeyCJUWBXUFCUSCEI-FOWTUZBSSA-N
MW384.39 g/mol
LogP2.59
Rot. Bonds7

About dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate

dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate (PubChem CID 168570158) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate
PubChem CID168570158
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Namedimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1C(=O)Nc1ccccc1OC)C(=O)OC
InChIInChI=1S/C20H20N2O6/c1-26-17-11-7-6-10-15(17)22-19(24)13-8-4-5-9-14(13)21-16(20(25)28-3)12-18(23)27-2/h4-12,21H,1-3H3,(H,22,24)/b16-12+
InChIKeyCJUWBXUFCUSCEI-FOWTUZBSSA-N
XLogP2.59
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.59
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-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate
CID 168566195
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
dimethyl (E)-2-[2-(methoxymethoxy)anilino]but-2-enedioate
CID 168570585
dimethyl (E)-2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]but-2-enedioate
CID 168569415
2-[(2,2-diphenylacetyl)amino]-N-(2-methoxyphenyl)benzamide
CID 990917
2-[(2-methoxyphenyl)carbamoyl]benzoic acid
CID 762850
dimethyl (E)-2-[2-methyl-3-(methylcarbamoyl)anilino]but-2-enedioate
CID 168570363
dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate
CID 168568395
3,4,5-trimethoxy-N-[2-[(2-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 990875
dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate
CID 168566495
2-bromo-N-(2-methoxyphenyl)benzamide
CID 676344

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate (CID 168570158) is dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccccc1C(=O)Nc1ccccc1OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate?
The InChIKey is CJUWBXUFCUSCEI-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-26-17-11-7-6-10-15(17)22-19(24)13-8-4-5-9-14(13)21-16(20(25)28-3)12-18(23)27-2/h4-12,21H,1-3H3,(H,22,24)/b16-12+.
What are the key properties of dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate?
dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate has a molecular weight of 384.39 g/mol, XLogP of 2.59, 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-methoxyphenyl)carbamoyl]anilino]but-2-enedioate is sourced from PubChem (CID 168570158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).