2-butyl-6-(butylamino)-1H-benzo(de)isoquinoline-1,3(2H)-dione

C20H24N2O2 — CID 87935

IUPAC2-butyl-6-(butylamino)benzo[de]isoquinoline-1,3-dione
SMILESCCCCNC1=C2C=CC=C3C2=C(C=C1)C(=O)N(C3=O)CCCC
InChIInChI=1S/C20H24N2O2/c1-3-5-12-21-17-11-10-16-18-14(17)8-7-9-15(18)19(23)22(20(16)24)13-6-4-2/h7-11,21H,3-6,12-13H2,1-2H3
InChIKeyDXWHZJXKTHGHQF-UHFFFAOYSA-N
MW324.40 g/mol
LogP4.60
Rot. Bonds7

About 2-butyl-6-(butylamino)-1H-benzo(de)isoquinoline-1,3(2H)-dione

2-butyl-6-(butylamino)-1H-benzo(de)isoquinoline-1,3(2H)-dione (PubChem CID 87935) has the molecular formula C20H24N2O2 and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-butyl-6-(butylamino)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-butyl-6-(butylamino)-1H-benzo(de)isoquinoline-1,3(2H)-dione
PubChem CID87935
Molecular FormulaC20H24N2O2
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Name2-butyl-6-(butylamino)benzo[de]isoquinoline-1,3-dione
SMILESCCCCNC1=C2C=CC=C3C2=C(C=C1)C(=O)N(C3=O)CCCC
InChIInChI=1S/C20H24N2O2/c1-3-5-12-21-17-11-10-16-18-14(17)8-7-9-15(18)19(23)22(20(16)24)13-6-4-2/h7-11,21H,3-6,12-13H2,1-2H3
InChIKeyDXWHZJXKTHGHQF-UHFFFAOYSA-N
XLogP4.60
TPSA49.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity465

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.60
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

Amonafide
CID 50515
4-Amino-1,8-naphthalimide
CID 1720
Mozavaptan
CID 119369
4-(N-methyl-2-phenylethylamino)-1-(3,5-dimethyl-4-propionylaminobenzoyl)piperidine
CID 219020
PJ-34
CID 4858
Grl-0617
CID 24941262
Solvent Yellow 44
CID 75589
4-Amino-N-phenyl-1,8-naphthalimide
CID 202512
1H-Benz(de)isoquinoline-1,3(2H)-dione, 5-amino-2-(2-(diethylamino)ethyl)-
CID 328773
2-(3-Bromophenyl)-6-((2-hydroxyethyl)amino)-1H-benzo(DE)isoquinoline-1,3(2H)-dione
CID 4177750
6(5h)-Phenanthridinone, 2-amino-
CID 270668
6-Dimethylamino-2-methyl-benzo[de]isoquinoline-1,3-dione
CID 2849973

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-(butylamino)-1H-benzo(de)isoquinoline-1,3(2H)-dione?
The IUPAC name of 2-butyl-6-(butylamino)-1H-benzo(de)isoquinoline-1,3(2H)-dione (CID 87935) is 2-butyl-6-(butylamino)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-butyl-6-(butylamino)-1H-benzo(de)isoquinoline-1,3(2H)-dione?
The canonical SMILES for 2-butyl-6-(butylamino)-1H-benzo(de)isoquinoline-1,3(2H)-dione is CCCCNC1=C2C=CC=C3C2=C(C=C1)C(=O)N(C3=O)CCCC.
What is the InChIKey of 2-butyl-6-(butylamino)-1H-benzo(de)isoquinoline-1,3(2H)-dione?
The InChIKey is DXWHZJXKTHGHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-3-5-12-21-17-11-10-16-18-14(17)8-7-9-15(18)19(23)22(20(16)24)13-6-4-2/h7-11,21H,3-6,12-13H2,1-2H3.
What are the key properties of 2-butyl-6-(butylamino)-1H-benzo(de)isoquinoline-1,3(2H)-dione?
2-butyl-6-(butylamino)-1H-benzo(de)isoquinoline-1,3(2H)-dione has a molecular weight of 324.40 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-(butylamino)-1H-benzo(de)isoquinoline-1,3(2H)-dione is sourced from PubChem (CID 87935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).