dimethyl 2,3-bis(3,4-dimethylanilino)but-2-enedioate

C22H26N2O4 — CID 71353836

IUPACdimethyl 2,3-bis(3,4-dimethylanilino)but-2-enedioate
SMILESCOC(=O)C(Nc1ccc(C)c(C)c1)=C(Nc1ccc(C)c(C)c1)C(=O)OC
InChIInChI=1S/C22H26N2O4/c1-13-7-9-17(11-15(13)3)23-19(21(25)27-5)20(22(26)28-6)24-18-10-8-14(2)16(4)12-18/h7-12,23-24H,1-6H3
InChIKeyDWVBEMKSZHESOB-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.00
Rot. Bonds6

About dimethyl 2,3-bis(3,4-dimethylanilino)but-2-enedioate

dimethyl 2,3-bis(3,4-dimethylanilino)but-2-enedioate (PubChem CID 71353836) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is dimethyl 2,3-bis(3,4-dimethylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2,3-bis(3,4-dimethylanilino)but-2-enedioate
PubChem CID71353836
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namedimethyl 2,3-bis(3,4-dimethylanilino)but-2-enedioate
SMILESCOC(=O)C(Nc1ccc(C)c(C)c1)=C(Nc1ccc(C)c(C)c1)C(=O)OC
InChIInChI=1S/C22H26N2O4/c1-13-7-9-17(11-15(13)3)23-19(21(25)27-5)20(22(26)28-6)24-18-10-8-14(2)16(4)12-18/h7-12,23-24H,1-6H3
InChIKeyDWVBEMKSZHESOB-UHFFFAOYSA-N
XLogP4.00
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.00
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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3-bis(3,4-dimethylanilino)but-2-enedioate?
The IUPAC name of dimethyl 2,3-bis(3,4-dimethylanilino)but-2-enedioate (CID 71353836) is dimethyl 2,3-bis(3,4-dimethylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl 2,3-bis(3,4-dimethylanilino)but-2-enedioate?
The canonical SMILES for dimethyl 2,3-bis(3,4-dimethylanilino)but-2-enedioate is COC(=O)C(Nc1ccc(C)c(C)c1)=C(Nc1ccc(C)c(C)c1)C(=O)OC.
What is the InChIKey of dimethyl 2,3-bis(3,4-dimethylanilino)but-2-enedioate?
The InChIKey is DWVBEMKSZHESOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-13-7-9-17(11-15(13)3)23-19(21(25)27-5)20(22(26)28-6)24-18-10-8-14(2)16(4)12-18/h7-12,23-24H,1-6H3.
What are the key properties of dimethyl 2,3-bis(3,4-dimethylanilino)but-2-enedioate?
dimethyl 2,3-bis(3,4-dimethylanilino)but-2-enedioate has a molecular weight of 382.46 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3-bis(3,4-dimethylanilino)but-2-enedioate is sourced from PubChem (CID 71353836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).