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

C20H20N2O5 — CID 168566195

IUPACdimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1C(=O)Nc1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C20H20N2O5/c1-13-8-10-14(11-9-13)21-19(24)15-6-4-5-7-16(15)22-17(20(25)27-3)12-18(23)26-2/h4-12,22H,1-3H3,(H,21,24)/b17-12+
InChIKeyCBKCKLPXWLJCNJ-SFQUDFHCSA-N
MW368.39 g/mol
LogP2.89
Rot. Bonds6

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

dimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate (PubChem CID 168566195) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is dimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate
PubChem CID168566195
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Namedimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1C(=O)Nc1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C20H20N2O5/c1-13-8-10-14(11-9-13)21-19(24)15-6-4-5-7-16(15)22-17(20(25)27-3)12-18(23)26-2/h4-12,22H,1-3H3,(H,21,24)/b17-12+
InChIKeyCBKCKLPXWLJCNJ-SFQUDFHCSA-N
XLogP2.89
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.89
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-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate
CID 168570158
dimethyl (E)-2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]but-2-enedioate
CID 168569415
N-(3,4-dimethoxyphenyl)-2-[(4-methylbenzoyl)amino]benzamide
CID 110602599
dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate
CID 168568395
2-[(4-methylbenzoyl)amino]-N-phenylbenzamide
CID 913419
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-[2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]anilino]but-2-enedioate
CID 168569984
2-[[2-(4-methylanilino)-2-oxoethyl]amino]-N-(4-methylphenyl)benzamide
CID 9106347
N-(4-methylphenyl)-2-(propylamino)benzamide
CID 62166798
dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate
CID 168567536
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

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate (CID 168566195) is dimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccccc1C(=O)Nc1ccc(C)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate?
The InChIKey is CBKCKLPXWLJCNJ-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-13-8-10-14(11-9-13)21-19(24)15-6-4-5-7-16(15)22-17(20(25)27-3)12-18(23)26-2/h4-12,22H,1-3H3,(H,21,24)/b17-12+.
What are the key properties of dimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate?
dimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate has a molecular weight of 368.39 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate is sourced from PubChem (CID 168566195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).