2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione

C19H22N2O2 — CID 86178642

IUPAC2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione
SMILESCCCCCNc1ccc2c3c(cccc13)C(=O)N(CC)C2=O
InChIInChI=1S/C19H22N2O2/c1-3-5-6-12-20-16-11-10-15-17-13(16)8-7-9-14(17)18(22)21(4-2)19(15)23/h7-11,20H,3-6,12H2,1-2H3
InChIKeyPGZDQJOZJBVALX-UHFFFAOYSA-N
MW310.40 g/mol
LogP4.06
Rot. Bonds6

About 2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione

2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione (PubChem CID 86178642) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione
PubChem CID86178642
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione
SMILESCCCCCNc1ccc2c3c(cccc13)C(=O)N(CC)C2=O
InChIInChI=1S/C19H22N2O2/c1-3-5-6-12-20-16-11-10-15-17-13(16)8-7-9-14(17)18(22)21(4-2)19(15)23/h7-11,20H,3-6,12H2,1-2H3
InChIKeyPGZDQJOZJBVALX-UHFFFAOYSA-N
XLogP4.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione
CID 89468093
8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid
CID 171854341
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
4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid
CID 171854350
11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854359
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
2-butyl-6-(butylamino)-3-sulfanylidenebenzo[de]isoquinolin-1-one
CID 102581507
6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
CID 44787344
2-butyl-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11674020

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione (CID 86178642) is 2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione is CCCCCNc1ccc2c3c(cccc13)C(=O)N(CC)C2=O.
What is the InChIKey of 2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione?
The InChIKey is PGZDQJOZJBVALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-3-5-6-12-20-16-11-10-15-17-13(16)8-7-9-14(17)18(22)21(4-2)19(15)23/h7-11,20H,3-6,12H2,1-2H3.
What are the key properties of 2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione?
2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione has a molecular weight of 310.40 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 86178642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).