diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate

C24H31NO4 — CID 102464629

IUPACdiethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate
SMILESCCOC(=O)C(N(Cc1ccccc1)Cc1ccccc1)C(C)(C)C(=O)OCC
InChIInChI=1S/C24H31NO4/c1-5-28-22(26)21(24(3,4)23(27)29-6-2)25(17-19-13-9-7-10-14-19)18-20-15-11-8-12-16-20/h7-16,21H,5-6,17-18H2,1-4H3
InChIKeyLVYGTRSIJQETBN-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.21
Rot. Bonds10

About diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate

diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate (PubChem CID 102464629) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate.

Molecular Properties

Compound Namediethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate
PubChem CID102464629
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Namediethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate
SMILESCCOC(=O)C(N(Cc1ccccc1)Cc1ccccc1)C(C)(C)C(=O)OCC
InChIInChI=1S/C24H31NO4/c1-5-28-22(26)21(24(3,4)23(27)29-6-2)25(17-19-13-9-7-10-14-19)18-20-15-11-8-12-16-20/h7-16,21H,5-6,17-18H2,1-4H3
InChIKeyLVYGTRSIJQETBN-UHFFFAOYSA-N
XLogP4.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-2,3-bis(dibenzylamino)propanoate
CID 146168369
ethyl 2-(dibenzylamino)-5,5-dimethyl-4-oxohexanoate
CID 102383366
ethyl 5-[benzyl-(5-ethoxy-2,2,4,4-tetramethyl-5-oxopentyl)amino]-2,2,4,4-tetramethylpentanoate
CID 91458273
ethyl 2-[benzyl(2-hydroxyethyl)amino]propanoate
CID 62116345
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
ethyl 2-(dibenzylamino)-4,4-difluoro-3-hydroxybutanoate
CID 15673911
1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate
CID 102477689
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl N-[benzyl(tert-butyl)amino]carbamate
CID 142916028
ethyl 2-[2-aminoethyl(benzyl)amino]pentanoate
CID 106511569
ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 10852469
ethyl 2-(dibenzylamino)-4-phenylbut-3-ynoate
CID 86069558

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate?
The IUPAC name of diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate (CID 102464629) is diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate.
What is the SMILES notation for diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate?
The canonical SMILES for diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate is CCOC(=O)C(N(Cc1ccccc1)Cc1ccccc1)C(C)(C)C(=O)OCC.
What is the InChIKey of diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate?
The InChIKey is LVYGTRSIJQETBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-5-28-22(26)21(24(3,4)23(27)29-6-2)25(17-19-13-9-7-10-14-19)18-20-15-11-8-12-16-20/h7-16,21H,5-6,17-18H2,1-4H3.
What are the key properties of diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate?
diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate has a molecular weight of 397.52 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate is sourced from PubChem (CID 102464629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).