2-[2-(dimethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione

C20H26N4O3 — CID 44579344

IUPAC2-[2-(dimethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione
SMILESCN(C)CCN1C(=O)c2cccc3c(NCCNCCO)ccc(c23)C1=O
InChIInChI=1S/C20H26N4O3/c1-23(2)11-12-24-19(26)15-5-3-4-14-17(22-9-8-21-10-13-25)7-6-16(18(14)15)20(24)27/h3-7,21-22,25H,8-13H2,1-2H3
InChIKeyXIGDQSRKYZOWIE-UHFFFAOYSA-N
MW370.45 g/mol
LogP0.99
Rot. Bonds9

About 2-[2-(dimethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione

2-[2-(dimethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione (PubChem CID 44579344) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione
PubChem CID44579344
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name2-[2-(dimethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione
SMILESCN(C)CCN1C(=O)c2cccc3c(NCCNCCO)ccc(c23)C1=O
InChIInChI=1S/C20H26N4O3/c1-23(2)11-12-24-19(26)15-5-3-4-14-17(22-9-8-21-10-13-25)7-6-16(18(14)15)20(24)27/h3-7,21-22,25H,8-13H2,1-2H3
InChIKeyXIGDQSRKYZOWIE-UHFFFAOYSA-N
XLogP0.99
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione (CID 44579344) is 2-[2-(dimethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione is CN(C)CCN1C(=O)c2cccc3c(NCCNCCO)ccc(c23)C1=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione?
The InChIKey is XIGDQSRKYZOWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-23(2)11-12-24-19(26)15-5-3-4-14-17(22-9-8-21-10-13-25)7-6-16(18(14)15)20(24)27/h3-7,21-22,25H,8-13H2,1-2H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione?
2-[2-(dimethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione has a molecular weight of 370.45 g/mol, XLogP of 0.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-6-[2-(2-hydroxyethylamino)ethylamino]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 44579344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).