6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione

C22H28N2O3 — CID 44787344

IUPAC6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
SMILESCCCCCCCCN1C(=O)c2cccc3c(NCCO)ccc(c23)C1=O
InChIInChI=1S/C22H28N2O3/c1-2-3-4-5-6-7-14-24-21(26)17-10-8-9-16-19(23-13-15-25)12-11-18(20(16)17)22(24)27/h8-12,23,25H,2-7,13-15H2,1H3
InChIKeySPELINQWAMNWGP-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.20
Rot. Bonds10

About 6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione

6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione (PubChem CID 44787344) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
PubChem CID44787344
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
SMILESCCCCCCCCN1C(=O)c2cccc3c(NCCO)ccc(c23)C1=O
InChIInChI=1S/C22H28N2O3/c1-2-3-4-5-6-7-14-24-21(26)17-10-8-9-16-19(23-13-15-25)12-11-18(20(16)17)22(24)27/h8-12,23,25H,2-7,13-15H2,1H3
InChIKeySPELINQWAMNWGP-UHFFFAOYSA-N
XLogP4.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

2-butyl-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11674020
10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854376
10-[6-(octylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854398
12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid
CID 171854384
8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid
CID 171854341
11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854359
4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid
CID 171854350
8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid
CID 171854396
11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854367
6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione
CID 149458345
6-[1,3-dioxo-6-(propylamino)benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide
CID 155537473
2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione
CID 86178642

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione (CID 44787344) is 6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione is CCCCCCCCN1C(=O)c2cccc3c(NCCO)ccc(c23)C1=O.
What is the InChIKey of 6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is SPELINQWAMNWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-2-3-4-5-6-7-14-24-21(26)17-10-8-9-16-19(23-13-15-25)12-11-18(20(16)17)22(24)27/h8-12,23,25H,2-7,13-15H2,1H3.
What are the key properties of 6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione?
6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 368.48 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 44787344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).