ethyl 2-(dibenzylamino)-2-[(dibenzylamino)methyl]hexanoate

C37H44N2O2 — CID 141416959

IUPACethyl 2-(dibenzylamino)-2-[(dibenzylamino)methyl]hexanoate
SMILESCCCCC(CN(Cc1ccccc1)Cc1ccccc1)(C(=O)OCC)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C37H44N2O2/c1-3-5-26-37(36(40)41-4-2,39(29-34-22-14-8-15-23-34)30-35-24-16-9-17-25-35)31-38(27-32-18-10-6-11-19-32)28-33-20-12-7-13-21-33/h6-25H,3-5,26-31H2,1-2H3
InChIKeyYBSAGDLZHIGOMG-UHFFFAOYSA-N
MW548.77 g/mol
LogP7.88
Rot. Bonds16

About ethyl 2-(dibenzylamino)-2-[(dibenzylamino)methyl]hexanoate

ethyl 2-(dibenzylamino)-2-[(dibenzylamino)methyl]hexanoate (PubChem CID 141416959) has the molecular formula C37H44N2O2 and a molecular weight of 548.77 g/mol. Its IUPAC name is ethyl 2-(dibenzylamino)-2-[(dibenzylamino)methyl]hexanoate.

Molecular Properties

Compound Nameethyl 2-(dibenzylamino)-2-[(dibenzylamino)methyl]hexanoate
PubChem CID141416959
Molecular FormulaC37H44N2O2
Molecular Weight548.77 g/mol
Exact Mass548.34
IUPAC Nameethyl 2-(dibenzylamino)-2-[(dibenzylamino)methyl]hexanoate
SMILESCCCCC(CN(Cc1ccccc1)Cc1ccccc1)(C(=O)OCC)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C37H44N2O2/c1-3-5-26-37(36(40)41-4-2,39(29-34-22-14-8-15-23-34)30-35-24-16-9-17-25-35)31-38(27-32-18-10-6-11-19-32)28-33-20-12-7-13-21-33/h6-25H,3-5,26-31H2,1-2H3
InChIKeyYBSAGDLZHIGOMG-UHFFFAOYSA-N
XLogP7.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(dibenzylamino)-2-[(dibenzylamino)methyl]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl N,N-dibenzyl-L-phenylalaninate
CID 15297227
methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate
CID 42628452
4-Benzhydryl-1-(3,3-diphenyl-propionyl)-piperazine-2-carboxylic acid ethyl ester
CID 10324784
methyl (2R)-2-[benzyl-[benzyl-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]-3-phenylpropanoate
CID 42628447
ethyl (2R,3R)-1-benzhydryl-3-phenylaziridine-2-carboxylate
CID 10882844
ethyl (2S)-2-(dibenzylamino)-3-phenylpropanoate
CID 11132487
Methyl 2-(dibenzylamino)-3-phenylpropanoate
CID 21993072
ethyl (2R,3R)-1-benzhydryl-3-propylaziridine-2-carboxylate
CID 100978811
Ethyl 2,3-bis(dibenzylamino)-2-(4-fluorophenyl)propanoate
CID 141416976
Ethyl 2,3-bis(dibenzylamino)-2-(3-fluorophenyl)propanoate
CID 141416980
2-[(2R)-2-(dibenzylamino)-3-methoxy-3-oxopropoxy]ethyl (2S)-3-(dibenzylamino)-2-fluoropropanoate
CID 169900588
methyl (2R)-3-[benzyl-[2-[(2S)-3-(dibenzylamino)-2-fluoropropoxy]-1-phenylethyl]amino]-2-fluoropropanoate
CID 169900591

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dibenzylamino)-2-[(dibenzylamino)methyl]hexanoate?
The IUPAC name of ethyl 2-(dibenzylamino)-2-[(dibenzylamino)methyl]hexanoate (CID 141416959) is ethyl 2-(dibenzylamino)-2-[(dibenzylamino)methyl]hexanoate.
What is the SMILES notation for ethyl 2-(dibenzylamino)-2-[(dibenzylamino)methyl]hexanoate?
The canonical SMILES for ethyl 2-(dibenzylamino)-2-[(dibenzylamino)methyl]hexanoate is CCCCC(CN(Cc1ccccc1)Cc1ccccc1)(C(=O)OCC)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl 2-(dibenzylamino)-2-[(dibenzylamino)methyl]hexanoate?
The InChIKey is YBSAGDLZHIGOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O2/c1-3-5-26-37(36(40)41-4-2,39(29-34-22-14-8-15-23-34)30-35-24-16-9-17-25-35)31-38(27-32-18-10-6-11-19-32)28-33-20-12-7-13-21-33/h6-25H,3-5,26-31H2,1-2H3.
What are the key properties of ethyl 2-(dibenzylamino)-2-[(dibenzylamino)methyl]hexanoate?
ethyl 2-(dibenzylamino)-2-[(dibenzylamino)methyl]hexanoate has a molecular weight of 548.77 g/mol, XLogP of 7.88, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dibenzylamino)-2-[(dibenzylamino)methyl]hexanoate is sourced from PubChem (CID 141416959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).