5-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;2-(diethylamino)acetic acid

C21H28N4O7 — CID 69247729

IUPAC5-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;2-(diethylamino)acetic acid
SMILESCCN(CC)CC(=O)O.Nc1ccc2c(c1)C(=O)N(C1CCC(=O)N(CCO)C1=O)C2=O
InChIInChI=1S/C15H15N3O5.C6H13NO2/c16-8-1-2-9-10(7-8)14(22)18(13(9)21)11-3-4-12(20)17(5-6-19)15(11)23;1-3-7(4-2)5-6(8)9/h1-2,7,11,19H,3-6,16H2;3-5H2,1-2H3,(H,8,9)
InChIKeyNHPASZFNNBEJNO-UHFFFAOYSA-N
MW448.48 g/mol
LogP-0.21
Rot. Bonds7

About 5-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;2-(diethylamino)acetic acid

5-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;2-(diethylamino)acetic acid (PubChem CID 69247729) has the molecular formula C21H28N4O7 and a molecular weight of 448.48 g/mol. Its IUPAC name is 5-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;2-(diethylamino)acetic acid.

Molecular Properties

Compound Name5-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;2-(diethylamino)acetic acid
PubChem CID69247729
Molecular FormulaC21H28N4O7
Molecular Weight448.48 g/mol
Exact Mass448.20
IUPAC Name5-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;2-(diethylamino)acetic acid
SMILESCCN(CC)CC(=O)O.Nc1ccc2c(c1)C(=O)N(C1CCC(=O)N(CCO)C1=O)C2=O
InChIInChI=1S/C15H15N3O5.C6H13NO2/c16-8-1-2-9-10(7-8)14(22)18(13(9)21)11-3-4-12(20)17(5-6-19)15(11)23;1-3-7(4-2)5-6(8)9/h1-2,7,11,19H,3-6,16H2;3-5H2,1-2H3,(H,8,9)
InChIKeyNHPASZFNNBEJNO-UHFFFAOYSA-N
XLogP-0.21
TPSA161.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;2-(diethylamino)acetic acid?
The IUPAC name of 5-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;2-(diethylamino)acetic acid (CID 69247729) is 5-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;2-(diethylamino)acetic acid.
What is the SMILES notation for 5-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;2-(diethylamino)acetic acid?
The canonical SMILES for 5-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;2-(diethylamino)acetic acid is CCN(CC)CC(=O)O.Nc1ccc2c(c1)C(=O)N(C1CCC(=O)N(CCO)C1=O)C2=O.
What is the InChIKey of 5-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;2-(diethylamino)acetic acid?
The InChIKey is NHPASZFNNBEJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5.C6H13NO2/c16-8-1-2-9-10(7-8)14(22)18(13(9)21)11-3-4-12(20)17(5-6-19)15(11)23;1-3-7(4-2)5-6(8)9/h1-2,7,11,19H,3-6,16H2;3-5H2,1-2H3,(H,8,9).
What are the key properties of 5-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;2-(diethylamino)acetic acid?
5-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;2-(diethylamino)acetic acid has a molecular weight of 448.48 g/mol, XLogP of -0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;2-(diethylamino)acetic acid is sourced from PubChem (CID 69247729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).