bis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate

C28H40N2O4 — CID 3060795

IUPACbis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate
SMILESCCN(CC)CCOC(=O)C(c1ccccc1)C(C(=O)OCCN(CC)CC)c1ccccc1
InChIInChI=1S/C28H40N2O4/c1-5-29(6-2)19-21-33-27(31)25(23-15-11-9-12-16-23)26(24-17-13-10-14-18-24)28(32)34-22-20-30(7-3)8-4/h9-18,25-26H,5-8,19-22H2,1-4H3
InChIKeyOUDNPUIRHMBIJC-UHFFFAOYSA-N
MW468.64 g/mol
LogP4.32
Rot. Bonds15

About bis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate

bis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate (PubChem CID 3060795) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is bis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate.

Molecular Properties

Compound Namebis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate
PubChem CID3060795
Molecular FormulaC28H40N2O4
Molecular Weight468.64 g/mol
Exact Mass468.30
IUPAC Namebis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate
SMILESCCN(CC)CCOC(=O)C(c1ccccc1)C(C(=O)OCCN(CC)CC)c1ccccc1
InChIInChI=1S/C28H40N2O4/c1-5-29(6-2)19-21-33-27(31)25(23-15-11-9-12-16-23)26(24-17-13-10-14-18-24)28(32)34-22-20-30(7-3)8-4/h9-18,25-26H,5-8,19-22H2,1-4H3
InChIKeyOUDNPUIRHMBIJC-UHFFFAOYSA-N
XLogP4.32
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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2-[2-(diethylamino)ethyl]-3-phenylbutanedioic acid;hydrochloride
CID 117067436
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CID 70132792
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CID 23295003
3-methylbutyl (2R)-2-[2-(diethylamino)ethylamino]-2-phenylacetate
CID 51590030
2-(diethylamino)ethyl 4-methyl-2,2-diphenylpentanoate
CID 10406675
2-(diethylamino)ethyl 2-hydroxy-4-methyl-2-phenylpentanoate;hydrochloride
CID 20833921
2-(dimethylamino)ethyl 2-chloro-2-phenylacetate
CID 101188921
2-(dimethylamino)ethyl 2-hydroxy-2-phenylacetate
CID 23617342

Frequently Asked Questions

What is the IUPAC name of bis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate?
The IUPAC name of bis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate (CID 3060795) is bis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate.
What is the SMILES notation for bis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate?
The canonical SMILES for bis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate is CCN(CC)CCOC(=O)C(c1ccccc1)C(C(=O)OCCN(CC)CC)c1ccccc1.
What is the InChIKey of bis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate?
The InChIKey is OUDNPUIRHMBIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-5-29(6-2)19-21-33-27(31)25(23-15-11-9-12-16-23)26(24-17-13-10-14-18-24)28(32)34-22-20-30(7-3)8-4/h9-18,25-26H,5-8,19-22H2,1-4H3.
What are the key properties of bis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate?
bis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate has a molecular weight of 468.64 g/mol, XLogP of 4.32, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate is sourced from PubChem (CID 3060795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).