bis[2-(dibenzylamino)ethyl] butanedioate

C36H40N2O4 — CID 2848990

IUPACbis[2-(dibenzylamino)ethyl] butanedioate
SMILESO=C(CCC(=O)OCCN(Cc1ccccc1)Cc1ccccc1)OCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H40N2O4/c39-35(41-25-23-37(27-31-13-5-1-6-14-31)28-32-15-7-2-8-16-32)21-22-36(40)42-26-24-38(29-33-17-9-3-10-18-33)30-34-19-11-4-12-20-34/h1-20H,21-30H2
InChIKeyFZBLUFQBINUYOO-UHFFFAOYSA-N
MW564.73 g/mol
LogP6.26
Rot. Bonds17

About bis[2-(dibenzylamino)ethyl] butanedioate

bis[2-(dibenzylamino)ethyl] butanedioate (PubChem CID 2848990) has the molecular formula C36H40N2O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is bis[2-(dibenzylamino)ethyl] butanedioate.

Molecular Properties

Compound Namebis[2-(dibenzylamino)ethyl] butanedioate
PubChem CID2848990
Molecular FormulaC36H40N2O4
Molecular Weight564.73 g/mol
Exact Mass564.30
IUPAC Namebis[2-(dibenzylamino)ethyl] butanedioate
SMILESO=C(CCC(=O)OCCN(Cc1ccccc1)Cc1ccccc1)OCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H40N2O4/c39-35(41-25-23-37(27-31-13-5-1-6-14-31)28-32-15-7-2-8-16-32)21-22-36(40)42-26-24-38(29-33-17-9-3-10-18-33)30-34-19-11-4-12-20-34/h1-20H,21-30H2
InChIKeyFZBLUFQBINUYOO-UHFFFAOYSA-N
XLogP6.26
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis[2-(dibenzylamino)ethyl] butanedioate?
The IUPAC name of bis[2-(dibenzylamino)ethyl] butanedioate (CID 2848990) is bis[2-(dibenzylamino)ethyl] butanedioate.
What is the SMILES notation for bis[2-(dibenzylamino)ethyl] butanedioate?
The canonical SMILES for bis[2-(dibenzylamino)ethyl] butanedioate is O=C(CCC(=O)OCCN(Cc1ccccc1)Cc1ccccc1)OCCN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of bis[2-(dibenzylamino)ethyl] butanedioate?
The InChIKey is FZBLUFQBINUYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O4/c39-35(41-25-23-37(27-31-13-5-1-6-14-31)28-32-15-7-2-8-16-32)21-22-36(40)42-26-24-38(29-33-17-9-3-10-18-33)30-34-19-11-4-12-20-34/h1-20H,21-30H2.
What are the key properties of bis[2-(dibenzylamino)ethyl] butanedioate?
bis[2-(dibenzylamino)ethyl] butanedioate has a molecular weight of 564.73 g/mol, XLogP of 6.26, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(dibenzylamino)ethyl] butanedioate is sourced from PubChem (CID 2848990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).