2-(diethylamino)ethyl 3-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid

C22H32N2O10 — CID 23619282

IUPAC2-(diethylamino)ethyl 3-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCOC(=O)CCNc1cccccc1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H24N2O3.C6H8O7/c1-3-18(4-2)12-13-21-16(20)10-11-17-14-8-6-5-7-9-15(14)19;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9H,3-4,10-13H2,1-2H3,(H,17,19);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFYGJGLJMWZOLHE-UHFFFAOYSA-N
MW484.50 g/mol
LogP0.49
Rot. Bonds14

About 2-(diethylamino)ethyl 3-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid

2-(diethylamino)ethyl 3-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 23619282) has the molecular formula C22H32N2O10 and a molecular weight of 484.50 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 3-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-(diethylamino)ethyl 3-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID23619282
Molecular FormulaC22H32N2O10
Molecular Weight484.50 g/mol
Exact Mass484.21
IUPAC Name2-(diethylamino)ethyl 3-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCOC(=O)CCNc1cccccc1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H24N2O3.C6H8O7/c1-3-18(4-2)12-13-21-16(20)10-11-17-14-8-6-5-7-9-15(14)19;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9H,3-4,10-13H2,1-2H3,(H,17,19);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFYGJGLJMWZOLHE-UHFFFAOYSA-N
XLogP0.49
TPSA190.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 3-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-(diethylamino)ethyl 3-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 23619282) is 2-(diethylamino)ethyl 3-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-(diethylamino)ethyl 3-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-(diethylamino)ethyl 3-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid is CCN(CC)CCOC(=O)CCNc1cccccc1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(diethylamino)ethyl 3-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is FYGJGLJMWZOLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.C6H8O7/c1-3-18(4-2)12-13-21-16(20)10-11-17-14-8-6-5-7-9-15(14)19;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9H,3-4,10-13H2,1-2H3,(H,17,19);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-(diethylamino)ethyl 3-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-(diethylamino)ethyl 3-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 484.50 g/mol, XLogP of 0.49, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 3-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]propanoate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 23619282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).