ethyl 2-(dibenzylamino)-5,5-dimethyl-4-oxohexanoate

C24H31NO3 — CID 102383366

IUPACethyl 2-(dibenzylamino)-5,5-dimethyl-4-oxohexanoate
SMILESCCOC(=O)C(CC(=O)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H31NO3/c1-5-28-23(27)21(16-22(26)24(2,3)4)25(17-19-12-8-6-9-13-19)18-20-14-10-7-11-15-20/h6-15,21H,5,16-18H2,1-4H3
InChIKeyZEBPTBDKNKBJJT-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.63
Rot. Bonds9

About ethyl 2-(dibenzylamino)-5,5-dimethyl-4-oxohexanoate

ethyl 2-(dibenzylamino)-5,5-dimethyl-4-oxohexanoate (PubChem CID 102383366) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is ethyl 2-(dibenzylamino)-5,5-dimethyl-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-(dibenzylamino)-5,5-dimethyl-4-oxohexanoate
PubChem CID102383366
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Nameethyl 2-(dibenzylamino)-5,5-dimethyl-4-oxohexanoate
SMILESCCOC(=O)C(CC(=O)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H31NO3/c1-5-28-23(27)21(16-22(26)24(2,3)4)25(17-19-12-8-6-9-13-19)18-20-14-10-7-11-15-20/h6-15,21H,5,16-18H2,1-4H3
InChIKeyZEBPTBDKNKBJJT-UHFFFAOYSA-N
XLogP4.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate
CID 102477689
ethyl (2S)-2,3-bis(dibenzylamino)propanoate
CID 146168369
diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate
CID 102464629
1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate
CID 22956966
ethyl 2-[2-aminoethyl(benzyl)amino]pentanoate
CID 106511569
ethyl 2-(dibenzylamino)-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butanoate
CID 102477685
ethyl 3-(cyclopenten-1-yl)-2-(dibenzylamino)propanoate
CID 101463161
ethyl (2R)-2-(dibenzylamino)-4-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate
CID 102477687
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
ethyl 2-[benzyl(2-hydroxyethyl)amino]propanoate
CID 62116345
ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 14463509
ethyl 2-(dibenzylamino)-4,4-difluoro-3-hydroxybutanoate
CID 15673911

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dibenzylamino)-5,5-dimethyl-4-oxohexanoate?
The IUPAC name of ethyl 2-(dibenzylamino)-5,5-dimethyl-4-oxohexanoate (CID 102383366) is ethyl 2-(dibenzylamino)-5,5-dimethyl-4-oxohexanoate.
What is the SMILES notation for ethyl 2-(dibenzylamino)-5,5-dimethyl-4-oxohexanoate?
The canonical SMILES for ethyl 2-(dibenzylamino)-5,5-dimethyl-4-oxohexanoate is CCOC(=O)C(CC(=O)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl 2-(dibenzylamino)-5,5-dimethyl-4-oxohexanoate?
The InChIKey is ZEBPTBDKNKBJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-5-28-23(27)21(16-22(26)24(2,3)4)25(17-19-12-8-6-9-13-19)18-20-14-10-7-11-15-20/h6-15,21H,5,16-18H2,1-4H3.
What are the key properties of ethyl 2-(dibenzylamino)-5,5-dimethyl-4-oxohexanoate?
ethyl 2-(dibenzylamino)-5,5-dimethyl-4-oxohexanoate has a molecular weight of 381.52 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dibenzylamino)-5,5-dimethyl-4-oxohexanoate is sourced from PubChem (CID 102383366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).