diethyl 2-[(N-phenylanilino)methyl]butanedioate

C21H25NO4 — CID 122382520

IUPACdiethyl 2-[(N-phenylanilino)methyl]butanedioate
SMILESCCOC(=O)CC(CN(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C21H25NO4/c1-3-25-20(23)15-17(21(24)26-4-2)16-22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17H,3-4,15-16H2,1-2H3
InChIKeyNYQSTFKUAWCWMW-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.96
Rot. Bonds9

About diethyl 2-[(N-phenylanilino)methyl]butanedioate

diethyl 2-[(N-phenylanilino)methyl]butanedioate (PubChem CID 122382520) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is diethyl 2-[(N-phenylanilino)methyl]butanedioate.

Molecular Properties

Compound Namediethyl 2-[(N-phenylanilino)methyl]butanedioate
PubChem CID122382520
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namediethyl 2-[(N-phenylanilino)methyl]butanedioate
SMILESCCOC(=O)CC(CN(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C21H25NO4/c1-3-25-20(23)15-17(21(24)26-4-2)16-22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17H,3-4,15-16H2,1-2H3
InChIKeyNYQSTFKUAWCWMW-UHFFFAOYSA-N
XLogP3.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl (2S)-2-benzylbutanedioate
CID 24748926
diethyl 2-(N-hydroxyanilino)butanedioate
CID 11000477
diethyl (2S)-2-(N-hydroxyanilino)butanedioate
CID 15287767
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
diethyl 2-phenoxybutanedioate
CID 72766015
N,N-dimethylaniline;ethyl 2-aminoacetate
CID 174495467
(4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium
CID 23228193
ethyl 3-anilinohexanoate
CID 10354056
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl (3S)-3-anilinopentanoate
CID 101375253
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
ethyl (2R)-2-hydroxy-4-phenylpent-4-enoate
CID 11020407

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(N-phenylanilino)methyl]butanedioate?
The IUPAC name of diethyl 2-[(N-phenylanilino)methyl]butanedioate (CID 122382520) is diethyl 2-[(N-phenylanilino)methyl]butanedioate.
What is the SMILES notation for diethyl 2-[(N-phenylanilino)methyl]butanedioate?
The canonical SMILES for diethyl 2-[(N-phenylanilino)methyl]butanedioate is CCOC(=O)CC(CN(c1ccccc1)c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(N-phenylanilino)methyl]butanedioate?
The InChIKey is NYQSTFKUAWCWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-3-25-20(23)15-17(21(24)26-4-2)16-22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17H,3-4,15-16H2,1-2H3.
What are the key properties of diethyl 2-[(N-phenylanilino)methyl]butanedioate?
diethyl 2-[(N-phenylanilino)methyl]butanedioate has a molecular weight of 355.43 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(N-phenylanilino)methyl]butanedioate is sourced from PubChem (CID 122382520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).