2-[2-(propylamino)butyl]-4H-isoquinoline-1,3-dione

C16H22N2O2 — CID 62038049

IUPAC2-[2-(propylamino)butyl]-4H-isoquinoline-1,3-dione
SMILESCCCNC(CC)CN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C16H22N2O2/c1-3-9-17-13(4-2)11-18-15(19)10-12-7-5-6-8-14(12)16(18)20/h5-8,13,17H,3-4,9-11H2,1-2H3
InChIKeyJAWYIHQKXZCHRZ-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.99
Rot. Bonds6

About 2-[2-(propylamino)butyl]-4H-isoquinoline-1,3-dione

2-[2-(propylamino)butyl]-4H-isoquinoline-1,3-dione (PubChem CID 62038049) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[2-(propylamino)butyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(propylamino)butyl]-4H-isoquinoline-1,3-dione
PubChem CID62038049
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-[2-(propylamino)butyl]-4H-isoquinoline-1,3-dione
SMILESCCCNC(CC)CN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C16H22N2O2/c1-3-9-17-13(4-2)11-18-15(19)10-12-7-5-6-8-14(12)16(18)20/h5-8,13,17H,3-4,9-11H2,1-2H3
InChIKeyJAWYIHQKXZCHRZ-UHFFFAOYSA-N
XLogP1.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminobutyl)-4H-isoquinoline-1,3-dione
CID 62038047
2-[2-hydroxy-3-(methylamino)propyl]-4H-isoquinoline-1,3-dione
CID 43169305
2-[4-(pentan-3-ylamino)butyl]isoindole-1,3-dione
CID 119158120
2-amino-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid
CID 65443210
2-[2-(methylamino)butyl]isoindole-1,3-dione
CID 55135572
2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
4,4-dimethyl-1-[2-(propylamino)butyl]piperidine-2,6-dione
CID 62933776
2-(3-oxobutyl)-4H-isoquinoline-1,3-dione
CID 55211630
(1,3-dioxo-4H-isoquinolin-2-yl)methyl-trifluoroboranuide
CID 63703881
2-prop-2-enyl-4H-isoquinoline-1,3-dione
CID 58158111
2-(2-phenylethyl)-4H-isoquinoline-1,3-dione
CID 713096
2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride
CID 21428656

Frequently Asked Questions

What is the IUPAC name of 2-[2-(propylamino)butyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(propylamino)butyl]-4H-isoquinoline-1,3-dione (CID 62038049) is 2-[2-(propylamino)butyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(propylamino)butyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(propylamino)butyl]-4H-isoquinoline-1,3-dione is CCCNC(CC)CN1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-[2-(propylamino)butyl]-4H-isoquinoline-1,3-dione?
The InChIKey is JAWYIHQKXZCHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-9-17-13(4-2)11-18-15(19)10-12-7-5-6-8-14(12)16(18)20/h5-8,13,17H,3-4,9-11H2,1-2H3.
What are the key properties of 2-[2-(propylamino)butyl]-4H-isoquinoline-1,3-dione?
2-[2-(propylamino)butyl]-4H-isoquinoline-1,3-dione has a molecular weight of 274.36 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(propylamino)butyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 62038049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).