2-[3-(dimethylamino)propyl]-4,4-diethylisoquinoline-1,3-dione

C18H26N2O2 — CID 22763144

IUPAC2-[3-(dimethylamino)propyl]-4,4-diethylisoquinoline-1,3-dione
SMILESCCC1(CC)C(=O)N(CCCN(C)C)C(=O)c2ccccc21
InChIInChI=1S/C18H26N2O2/c1-5-18(6-2)15-11-8-7-10-14(15)16(21)20(17(18)22)13-9-12-19(3)4/h7-8,10-11H,5-6,9,12-13H2,1-4H3
InChIKeyDHTUZTCHPDKAOM-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.68
Rot. Bonds6

About 2-[3-(dimethylamino)propyl]-4,4-diethylisoquinoline-1,3-dione

2-[3-(dimethylamino)propyl]-4,4-diethylisoquinoline-1,3-dione (PubChem CID 22763144) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-4,4-diethylisoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-4,4-diethylisoquinoline-1,3-dione
PubChem CID22763144
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name2-[3-(dimethylamino)propyl]-4,4-diethylisoquinoline-1,3-dione
SMILESCCC1(CC)C(=O)N(CCCN(C)C)C(=O)c2ccccc21
InChIInChI=1S/C18H26N2O2/c1-5-18(6-2)15-11-8-7-10-14(15)16(21)20(17(18)22)13-9-12-19(3)4/h7-8,10-11H,5-6,9,12-13H2,1-4H3
InChIKeyDHTUZTCHPDKAOM-UHFFFAOYSA-N
XLogP2.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-4,4-diethylisoquinoline-1,3-dione?
The IUPAC name of 2-[3-(dimethylamino)propyl]-4,4-diethylisoquinoline-1,3-dione (CID 22763144) is 2-[3-(dimethylamino)propyl]-4,4-diethylisoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-4,4-diethylisoquinoline-1,3-dione?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-4,4-diethylisoquinoline-1,3-dione is CCC1(CC)C(=O)N(CCCN(C)C)C(=O)c2ccccc21.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-4,4-diethylisoquinoline-1,3-dione?
The InChIKey is DHTUZTCHPDKAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-5-18(6-2)15-11-8-7-10-14(15)16(21)20(17(18)22)13-9-12-19(3)4/h7-8,10-11H,5-6,9,12-13H2,1-4H3.
What are the key properties of 2-[3-(dimethylamino)propyl]-4,4-diethylisoquinoline-1,3-dione?
2-[3-(dimethylamino)propyl]-4,4-diethylisoquinoline-1,3-dione has a molecular weight of 302.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl]-4,4-diethylisoquinoline-1,3-dione is sourced from PubChem (CID 22763144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).