dimethyl (E)-2-[4-[2-(diethylamino)ethoxy]anilino]but-2-enedioate

C18H26N2O5 — CID 168568093

IUPACdimethyl (E)-2-[4-[2-(diethylamino)ethoxy]anilino]but-2-enedioate
SMILESCCN(CC)CCOc1ccc(N/C(=C/C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C18H26N2O5/c1-5-20(6-2)11-12-25-15-9-7-14(8-10-15)19-16(18(22)24-4)13-17(21)23-3/h7-10,13,19H,5-6,11-12H2,1-4H3/b16-13+
InChIKeyLFLNTAHZVDRMOR-DTQAZKPQSA-N
MW350.42 g/mol
LogP2.05
Rot. Bonds10

About dimethyl (E)-2-[4-[2-(diethylamino)ethoxy]anilino]but-2-enedioate

dimethyl (E)-2-[4-[2-(diethylamino)ethoxy]anilino]but-2-enedioate (PubChem CID 168568093) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is dimethyl (E)-2-[4-[2-(diethylamino)ethoxy]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-[2-(diethylamino)ethoxy]anilino]but-2-enedioate
PubChem CID168568093
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Namedimethyl (E)-2-[4-[2-(diethylamino)ethoxy]anilino]but-2-enedioate
SMILESCCN(CC)CCOc1ccc(N/C(=C/C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C18H26N2O5/c1-5-20(6-2)11-12-25-15-9-7-14(8-10-15)19-16(18(22)24-4)13-17(21)23-3/h7-10,13,19H,5-6,11-12H2,1-4H3/b16-13+
InChIKeyLFLNTAHZVDRMOR-DTQAZKPQSA-N
XLogP2.05
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
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-(4-pentan-3-yloxyanilino)but-2-enedioate
CID 168568896
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-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate
CID 168568435
dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate
CID 168568822
dimethyl (E)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]anilino]but-2-enedioate
CID 168567745
5-[[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenoxy]methyl]furan-2-carboxylic acid
CID 168568312
N-[4-[3-(diethylamino)propoxy]phenyl]propanamide
CID 174597936
(2S)-2-amino-N-[4-[2-(diethylamino)ethoxy]phenyl]-3,3-dimethylbutanamide
CID 119841222
methyl (E)-3-[4-(2-hydroxyethoxy)anilino]-4-oxo-4-(propan-2-ylamino)but-2-enoate
CID 42537291
N-[4-[2-(diethylamino)ethoxy]phenyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111430502
N-[4-[2-(diethylamino)ethoxy]phenyl]-2-methoxy-2,4-dimethylpentanamide
CID 133194288

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-[2-(diethylamino)ethoxy]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-[2-(diethylamino)ethoxy]anilino]but-2-enedioate (CID 168568093) is dimethyl (E)-2-[4-[2-(diethylamino)ethoxy]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-[2-(diethylamino)ethoxy]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-[2-(diethylamino)ethoxy]anilino]but-2-enedioate is CCN(CC)CCOc1ccc(N/C(=C/C(=O)OC)C(=O)OC)cc1.
What is the InChIKey of dimethyl (E)-2-[4-[2-(diethylamino)ethoxy]anilino]but-2-enedioate?
The InChIKey is LFLNTAHZVDRMOR-DTQAZKPQSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-5-20(6-2)11-12-25-15-9-7-14(8-10-15)19-16(18(22)24-4)13-17(21)23-3/h7-10,13,19H,5-6,11-12H2,1-4H3/b16-13+.
What are the key properties of dimethyl (E)-2-[4-[2-(diethylamino)ethoxy]anilino]but-2-enedioate?
dimethyl (E)-2-[4-[2-(diethylamino)ethoxy]anilino]but-2-enedioate has a molecular weight of 350.42 g/mol, XLogP of 2.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-[2-(diethylamino)ethoxy]anilino]but-2-enedioate is sourced from PubChem (CID 168568093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).