dimethyl (E)-2-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]but-2-enedioate

C18H23N3O5 — CID 168566073

IUPACdimethyl (E)-2-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]but-2-enedioate
SMILESCCn1c(=O)n(CC)c2cc(N/C(=C/C(=O)OC)C(=O)OC)c(C)cc21
InChIInChI=1S/C18H23N3O5/c1-6-20-14-8-11(3)12(9-15(14)21(7-2)18(20)24)19-13(17(23)26-5)10-16(22)25-4/h8-10,19H,6-7H2,1-5H3/b13-10+
InChIKeyKGWVZTAMDASZRR-JLHYYAGUSA-N
MW361.40 g/mol
LogP1.79
Rot. Bonds6

About dimethyl (E)-2-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]but-2-enedioate

dimethyl (E)-2-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]but-2-enedioate (PubChem CID 168566073) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is dimethyl (E)-2-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]but-2-enedioate
PubChem CID168566073
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Namedimethyl (E)-2-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]but-2-enedioate
SMILESCCn1c(=O)n(CC)c2cc(N/C(=C/C(=O)OC)C(=O)OC)c(C)cc21
InChIInChI=1S/C18H23N3O5/c1-6-20-14-8-11(3)12(9-15(14)21(7-2)18(20)24)19-13(17(23)26-5)10-16(22)25-4/h8-10,19H,6-7H2,1-5H3/b13-10+
InChIKeyKGWVZTAMDASZRR-JLHYYAGUSA-N
XLogP1.79
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.79
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-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]but-2-enedioate
CID 168568282
dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate
CID 168569068
dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate
CID 168566987
dimethyl (E)-2-[5-(methanesulfonamido)-2-methylanilino]but-2-enedioate
CID 168570389
dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
CID 168569489
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
cis-(1S,3R)-3-amino-N-(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)cyclopentane-1-carboxamide
CID 56884137
dimethyl (E)-2-(2-ethoxycarbonyl-4-iodoanilino)but-2-enedioate
CID 168566438
dimethyl (E)-2-(5-methyl-2-pyrrol-1-ylanilino)but-2-enedioate
CID 168570409
dimethyl (E)-2-[4-methyl-3-(2-methylpropanoylamino)anilino]but-2-enedioate
CID 168567362
dimethyl (E)-2-(4-chloro-5-ethoxycarbonyl-2-fluoroanilino)but-2-enedioate
CID 168570203
dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate
CID 168569894

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]but-2-enedioate (CID 168566073) is dimethyl (E)-2-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]but-2-enedioate is CCn1c(=O)n(CC)c2cc(N/C(=C/C(=O)OC)C(=O)OC)c(C)cc21.
What is the InChIKey of dimethyl (E)-2-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]but-2-enedioate?
The InChIKey is KGWVZTAMDASZRR-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-6-20-14-8-11(3)12(9-15(14)21(7-2)18(20)24)19-13(17(23)26-5)10-16(22)25-4/h8-10,19H,6-7H2,1-5H3/b13-10+.
What are the key properties of dimethyl (E)-2-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]but-2-enedioate has a molecular weight of 361.40 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]but-2-enedioate is sourced from PubChem (CID 168566073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).