6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione

C20H22N2O3 — CID 149458345

IUPAC6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione
SMILESCCCCNc1ccc2c3c(cccc13)C(=O)N(CCC(C)=O)C2=O
InChIInChI=1S/C20H22N2O3/c1-3-4-11-21-17-9-8-16-18-14(17)6-5-7-15(18)19(24)22(20(16)25)12-10-13(2)23/h5-9,21H,3-4,10-12H2,1-2H3
InChIKeyYZAATWCWIJBUPK-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.63
Rot. Bonds7

About 6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione

6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 149458345) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione
PubChem CID149458345
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione
SMILESCCCCNc1ccc2c3c(cccc13)C(=O)N(CCC(C)=O)C2=O
InChIInChI=1S/C20H22N2O3/c1-3-4-11-21-17-9-8-16-18-14(17)6-5-7-15(18)19(24)22(20(16)25)12-10-13(2)23/h5-9,21H,3-4,10-12H2,1-2H3
InChIKeyYZAATWCWIJBUPK-UHFFFAOYSA-N
XLogP3.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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
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
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-methylbenzo[de]isoquinoline-1,3-dione
CID 89468093
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
2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione
CID 86178642

Frequently Asked Questions

What is the IUPAC name of 6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione (CID 149458345) is 6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione is CCCCNc1ccc2c3c(cccc13)C(=O)N(CCC(C)=O)C2=O.
What is the InChIKey of 6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is YZAATWCWIJBUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-3-4-11-21-17-9-8-16-18-14(17)6-5-7-15(18)19(24)22(20(16)25)12-10-13(2)23/h5-9,21H,3-4,10-12H2,1-2H3.
What are the key properties of 6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione?
6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 338.41 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 149458345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).