dimethyl (E)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]anilino]but-2-enedioate

C19H23N3O5 — CID 168567745

IUPACdimethyl (E)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]anilino]but-2-enedioate
SMILESCCn1cc(COc2ccc(N/C(=C/C(=O)OC)C(=O)OC)cc2)c(C)n1
InChIInChI=1S/C19H23N3O5/c1-5-22-11-14(13(2)21-22)12-27-16-8-6-15(7-9-16)20-17(19(24)26-4)10-18(23)25-3/h6-11,20H,5,12H2,1-4H3/b17-10+
InChIKeyAEEDTIPUDPHWQX-LICLKQGHSA-N
MW373.41 g/mol
LogP2.43
Rot. Bonds8

About dimethyl (E)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]anilino]but-2-enedioate

dimethyl (E)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]anilino]but-2-enedioate (PubChem CID 168567745) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is dimethyl (E)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]anilino]but-2-enedioate
PubChem CID168567745
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Namedimethyl (E)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]anilino]but-2-enedioate
SMILESCCn1cc(COc2ccc(N/C(=C/C(=O)OC)C(=O)OC)cc2)c(C)n1
InChIInChI=1S/C19H23N3O5/c1-5-22-11-14(13(2)21-22)12-27-16-8-6-15(7-9-16)20-17(19(24)26-4)10-18(23)25-3/h6-11,20H,5,12H2,1-4H3/b17-10+
InChIKeyAEEDTIPUDPHWQX-LICLKQGHSA-N
XLogP2.43
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[4-[2-(diethylamino)ethoxy]anilino]but-2-enedioate
CID 168568093
dimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate
CID 168570210
dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate
CID 168568796
dimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate
CID 168568896
5-[[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenoxy]methyl]furan-2-carboxylic acid
CID 168568312
dimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate
CID 168568435
dimethyl (E)-2-[4-(triazol-1-yl)anilino]but-2-enedioate
CID 168566804
dimethyl (E)-2-[[2-(2-hydroxyethyl)indazol-5-yl]amino]but-2-enedioate
CID 168567594
dimethyl (E)-2-[(1-propylbenzimidazol-5-yl)amino]but-2-enedioate
CID 168566292
dimethyl (E)-2-[2-[(1-ethylpyrazol-4-yl)methoxy]anilino]but-2-enedioate
CID 168568363
dimethyl (E)-2-[(3-methylbenzimidazol-5-yl)amino]but-2-enedioate
CID 168566422
dimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate
CID 168567466

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]anilino]but-2-enedioate (CID 168567745) is dimethyl (E)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]anilino]but-2-enedioate is CCn1cc(COc2ccc(N/C(=C/C(=O)OC)C(=O)OC)cc2)c(C)n1.
What is the InChIKey of dimethyl (E)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]anilino]but-2-enedioate?
The InChIKey is AEEDTIPUDPHWQX-LICLKQGHSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-5-22-11-14(13(2)21-22)12-27-16-8-6-15(7-9-16)20-17(19(24)26-4)10-18(23)25-3/h6-11,20H,5,12H2,1-4H3/b17-10+.
What are the key properties of dimethyl (E)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]anilino]but-2-enedioate?
dimethyl (E)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]anilino]but-2-enedioate has a molecular weight of 373.41 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]anilino]but-2-enedioate is sourced from PubChem (CID 168567745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).