4-amino-2-[3-(4-aminobutyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;hydrochloride

C17H21ClN4O4 — CID 67997624

IUPAC4-amino-2-[3-(4-aminobutyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;hydrochloride
SMILESCl.NCCCCC1(N2C(=O)c3cccc(N)c3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C17H20N4O4.ClH/c18-9-2-1-7-17(8-6-12(22)20-16(17)25)21-14(23)10-4-3-5-11(19)13(10)15(21)24;/h3-5H,1-2,6-9,18-19H2,(H,20,22,25);1H
InChIKeySUAMHDAENQHLJW-UHFFFAOYSA-N
MW380.83 g/mol
LogP0.59
Rot. Bonds5

About 4-amino-2-[3-(4-aminobutyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;hydrochloride

4-amino-2-[3-(4-aminobutyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;hydrochloride (PubChem CID 67997624) has the molecular formula C17H21ClN4O4 and a molecular weight of 380.83 g/mol. Its IUPAC name is 4-amino-2-[3-(4-aminobutyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name4-amino-2-[3-(4-aminobutyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;hydrochloride
PubChem CID67997624
Molecular FormulaC17H21ClN4O4
Molecular Weight380.83 g/mol
Exact Mass380.13
IUPAC Name4-amino-2-[3-(4-aminobutyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;hydrochloride
SMILESCl.NCCCCC1(N2C(=O)c3cccc(N)c3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C17H20N4O4.ClH/c18-9-2-1-7-17(8-6-12(22)20-16(17)25)21-14(23)10-4-3-5-11(19)13(10)15(21)24;/h3-5H,1-2,6-9,18-19H2,(H,20,22,25);1H
InChIKeySUAMHDAENQHLJW-UHFFFAOYSA-N
XLogP0.59
TPSA135.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-amino-2-[3-(4-aminobutyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 4-amino-2-[3-(4-aminobutyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;hydrochloride (CID 67997624) is 4-amino-2-[3-(4-aminobutyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 4-amino-2-[3-(4-aminobutyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 4-amino-2-[3-(4-aminobutyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;hydrochloride is Cl.NCCCCC1(N2C(=O)c3cccc(N)c3C2=O)CCC(=O)NC1=O.
What is the InChIKey of 4-amino-2-[3-(4-aminobutyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;hydrochloride?
The InChIKey is SUAMHDAENQHLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4.ClH/c18-9-2-1-7-17(8-6-12(22)20-16(17)25)21-14(23)10-4-3-5-11(19)13(10)15(21)24;/h3-5H,1-2,6-9,18-19H2,(H,20,22,25);1H.
What are the key properties of 4-amino-2-[3-(4-aminobutyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;hydrochloride?
4-amino-2-[3-(4-aminobutyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;hydrochloride has a molecular weight of 380.83 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-(4-aminobutyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 67997624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).