2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid

C24H37NO10 — CID 28891

IUPAC2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCC(C(=O)OCCOCCN(CC)CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H29NO3.C6H8O7/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11,17H,4-6,12-15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyJVKMHUAWFDGPTF-UHFFFAOYSA-N
MW499.56 g/mol
LogP1.83
Rot. Bonds16

About 2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 28891) has the molecular formula C24H37NO10 and a molecular weight of 499.56 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID28891
Molecular FormulaC24H37NO10
Molecular Weight499.56 g/mol
Exact Mass499.24
IUPAC Name2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCC(C(=O)OCCOCCN(CC)CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H29NO3.C6H8O7/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11,17H,4-6,12-15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyJVKMHUAWFDGPTF-UHFFFAOYSA-N
XLogP1.83
TPSA170.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 28891) is 2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid is CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is JVKMHUAWFDGPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3.C6H8O7/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11,17H,4-6,12-15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 499.56 g/mol, XLogP of 1.83, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 28891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).