4,4-dibutyl-2-[1-(dimethylamino)ethyl]isoquinoline-1,3-dione

C21H32N2O2 — CID 70625477

IUPAC4,4-dibutyl-2-[1-(dimethylamino)ethyl]isoquinoline-1,3-dione
SMILESCCCCC1(CCCC)C(=O)N(C(C)N(C)C)C(=O)c2ccccc21
InChIInChI=1S/C21H32N2O2/c1-6-8-14-21(15-9-7-2)18-13-11-10-12-17(18)19(24)23(20(21)25)16(3)22(4)5/h10-13,16H,6-9,14-15H2,1-5H3
InChIKeyZGYNQTJBPPWJGX-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.19
Rot. Bonds8

About 4,4-dibutyl-2-[1-(dimethylamino)ethyl]isoquinoline-1,3-dione

4,4-dibutyl-2-[1-(dimethylamino)ethyl]isoquinoline-1,3-dione (PubChem CID 70625477) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 4,4-dibutyl-2-[1-(dimethylamino)ethyl]isoquinoline-1,3-dione.

Molecular Properties

Compound Name4,4-dibutyl-2-[1-(dimethylamino)ethyl]isoquinoline-1,3-dione
PubChem CID70625477
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name4,4-dibutyl-2-[1-(dimethylamino)ethyl]isoquinoline-1,3-dione
SMILESCCCCC1(CCCC)C(=O)N(C(C)N(C)C)C(=O)c2ccccc21
InChIInChI=1S/C21H32N2O2/c1-6-8-14-21(15-9-7-2)18-13-11-10-12-17(18)19(24)23(20(21)25)16(3)22(4)5/h10-13,16H,6-9,14-15H2,1-5H3
InChIKeyZGYNQTJBPPWJGX-UHFFFAOYSA-N
XLogP4.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10,10-dibutylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,21-dione
CID 102139289
2-[3-(dimethylamino)propyl]-4,4-diethylisoquinoline-1,3-dione
CID 22763144
9,9-dioctylfluorene;ethane;fluoren-9-one;methane
CID 158051918
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
2,7-bis(9,9-dibutylfluoren-2-yl)fluoren-9-one
CID 102430700
2-bromo-1-(9,9-dibutylfluoren-2-yl)propan-1-one
CID 155647575
4-(1,3-dioxo-4,4-dipropylisoquinolin-2-yl)benzonitrile
CID 44568120
9b-butyl-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one
CID 23178365
2-[(2R)-pentan-2-yl]isoindole-1,3-dione
CID 10512957
2-(1-fluoropentyl)isoindole-1,3-dione
CID 126495372
2-oct-1-yn-3-ylisoindole-1,3-dione
CID 11368854

Frequently Asked Questions

What is the IUPAC name of 4,4-dibutyl-2-[1-(dimethylamino)ethyl]isoquinoline-1,3-dione?
The IUPAC name of 4,4-dibutyl-2-[1-(dimethylamino)ethyl]isoquinoline-1,3-dione (CID 70625477) is 4,4-dibutyl-2-[1-(dimethylamino)ethyl]isoquinoline-1,3-dione.
What is the SMILES notation for 4,4-dibutyl-2-[1-(dimethylamino)ethyl]isoquinoline-1,3-dione?
The canonical SMILES for 4,4-dibutyl-2-[1-(dimethylamino)ethyl]isoquinoline-1,3-dione is CCCCC1(CCCC)C(=O)N(C(C)N(C)C)C(=O)c2ccccc21.
What is the InChIKey of 4,4-dibutyl-2-[1-(dimethylamino)ethyl]isoquinoline-1,3-dione?
The InChIKey is ZGYNQTJBPPWJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-6-8-14-21(15-9-7-2)18-13-11-10-12-17(18)19(24)23(20(21)25)16(3)22(4)5/h10-13,16H,6-9,14-15H2,1-5H3.
What are the key properties of 4,4-dibutyl-2-[1-(dimethylamino)ethyl]isoquinoline-1,3-dione?
4,4-dibutyl-2-[1-(dimethylamino)ethyl]isoquinoline-1,3-dione has a molecular weight of 344.50 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dibutyl-2-[1-(dimethylamino)ethyl]isoquinoline-1,3-dione is sourced from PubChem (CID 70625477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).