dimethyl (E)-2-[2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]anilino]but-2-enedioate

C25H30N2O6 — CID 168569984

IUPACdimethyl (E)-2-[2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1C(=O)NCCOc1ccc(C(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C25H30N2O6/c1-25(2,3)17-10-12-18(13-11-17)33-15-14-26-23(29)19-8-6-7-9-20(19)27-21(24(30)32-5)16-22(28)31-4/h6-13,16,27H,14-15H2,1-5H3,(H,26,29)/b21-16+
InChIKeyYCIIFXNEGTZZIR-LTGZKZEYSA-N
MW454.52 g/mol
LogP3.43
Rot. Bonds9

About dimethyl (E)-2-[2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]anilino]but-2-enedioate

dimethyl (E)-2-[2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]anilino]but-2-enedioate (PubChem CID 168569984) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is dimethyl (E)-2-[2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]anilino]but-2-enedioate
PubChem CID168569984
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Namedimethyl (E)-2-[2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1C(=O)NCCOc1ccc(C(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C25H30N2O6/c1-25(2,3)17-10-12-18(13-11-17)33-15-14-26-23(29)19-8-6-7-9-20(19)27-21(24(30)32-5)16-22(28)31-4/h6-13,16,27H,14-15H2,1-5H3,(H,26,29)/b21-16+
InChIKeyYCIIFXNEGTZZIR-LTGZKZEYSA-N
XLogP3.43
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-tert-butylphenoxy)ethyl]-2-(1,2,2-tricyanoethenylamino)benzamide
CID 168607756
N-[2-(4-tert-butylphenoxy)ethyl]-2-chlorobenzamide
CID 27861720
N-[2-(4-tert-butylphenoxy)ethyl]-2-methylsulfonylbenzamide
CID 31308822
N-(2-methoxyethyl)-2-[[4-(2-phenoxyethoxy)benzoyl]amino]benzamide
CID 17150371
dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate
CID 168570158
N-[2-(4-tert-butylphenoxy)ethyl]-2-[2-(2-methylanilino)-2-oxoethoxy]benzamide
CID 2215899
dimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate
CID 168566195
N-[2-(4-tert-butylphenoxy)ethyl]-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzamide
CID 168583738
2-[3-(4-tert-butylphenyl)propanoylamino]-N-(2-methoxyethyl)benzamide
CID 41455603
N-(2-methoxyethyl)-2-[(4-prop-2-enoxybenzoyl)amino]benzamide
CID 40742879
dimethyl (E)-2-[2-[(4-ethylcyclohexyl)carbamoyl]anilino]but-2-enedioate
CID 168570065
1-[2-(4-tert-butylphenoxy)ethyl]-3-(2-chlorophenyl)urea
CID 112972893

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]anilino]but-2-enedioate (CID 168569984) is dimethyl (E)-2-[2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccccc1C(=O)NCCOc1ccc(C(C)(C)C)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]anilino]but-2-enedioate?
The InChIKey is YCIIFXNEGTZZIR-LTGZKZEYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-25(2,3)17-10-12-18(13-11-17)33-15-14-26-23(29)19-8-6-7-9-20(19)27-21(24(30)32-5)16-22(28)31-4/h6-13,16,27H,14-15H2,1-5H3,(H,26,29)/b21-16+.
What are the key properties of dimethyl (E)-2-[2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]anilino]but-2-enedioate?
dimethyl (E)-2-[2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]anilino]but-2-enedioate has a molecular weight of 454.52 g/mol, XLogP of 3.43, 9 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-(4-tert-butylphenoxy)ethylcarbamoyl]anilino]but-2-enedioate is sourced from PubChem (CID 168569984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).