6-[bis(2-hydroxyethyl)amino]-2-methylbenzo[de]isoquinoline-1,3-dione

C17H18N2O4 — CID 4891328

IUPAC6-[bis(2-hydroxyethyl)amino]-2-methylbenzo[de]isoquinoline-1,3-dione
SMILESCN1C(=O)c2cccc3c(N(CCO)CCO)ccc(c23)C1=O
InChIInChI=1S/C17H18N2O4/c1-18-16(22)12-4-2-3-11-14(19(7-9-20)8-10-21)6-5-13(15(11)12)17(18)23/h2-6,20-21H,7-10H2,1H3
InChIKeyDMTODFXKQOKBFT-UHFFFAOYSA-N
MW314.34 g/mol
LogP0.86
Rot. Bonds5

About 6-[bis(2-hydroxyethyl)amino]-2-methylbenzo[de]isoquinoline-1,3-dione

6-[bis(2-hydroxyethyl)amino]-2-methylbenzo[de]isoquinoline-1,3-dione (PubChem CID 4891328) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 6-[bis(2-hydroxyethyl)amino]-2-methylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[bis(2-hydroxyethyl)amino]-2-methylbenzo[de]isoquinoline-1,3-dione
PubChem CID4891328
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name6-[bis(2-hydroxyethyl)amino]-2-methylbenzo[de]isoquinoline-1,3-dione
SMILESCN1C(=O)c2cccc3c(N(CCO)CCO)ccc(c23)C1=O
InChIInChI=1S/C17H18N2O4/c1-18-16(22)12-4-2-3-11-14(19(7-9-20)8-10-21)6-5-13(15(11)12)17(18)23/h2-6,20-21H,7-10H2,1H3
InChIKeyDMTODFXKQOKBFT-UHFFFAOYSA-N
XLogP0.86
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[bis(2-hydroxyethyl)amino]benzo[de]isoquinoline-1,3-dione
CID 102140808
2-amino-6-(diethylamino)benzo[de]isoquinoline-1,3-dione
CID 102014868
3-[N-(2-hydroxyethyl)-4-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)diazenyl]anilino]propanenitrile
CID 15332864
2-(4-bromophenyl)-6-[2-hydroxyethyl(methyl)amino]benzo[de]isoquinoline-1,3-dione
CID 1105091
16-methyl-5-(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 58151073
[6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 118970705
2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione
CID 164520011
6-(dipropylamino)-2-(6-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471754
6-[methyl(3-sulfanylpropyl)amino]-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione
CID 142469191
2-(2-azidoethyl)-6-(dimethylamino)benzo[de]isoquinoline-1,3-dione
CID 102499786
2-methyl-6-propylsulfanylbenzo[de]isoquinoline-1,3-dione
CID 118968497
6-(2-methoxyethyl)-2-methylbenzo[de]isoquinoline-1,3-dione
CID 143238258

Frequently Asked Questions

What is the IUPAC name of 6-[bis(2-hydroxyethyl)amino]-2-methylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-[bis(2-hydroxyethyl)amino]-2-methylbenzo[de]isoquinoline-1,3-dione (CID 4891328) is 6-[bis(2-hydroxyethyl)amino]-2-methylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-[bis(2-hydroxyethyl)amino]-2-methylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-[bis(2-hydroxyethyl)amino]-2-methylbenzo[de]isoquinoline-1,3-dione is CN1C(=O)c2cccc3c(N(CCO)CCO)ccc(c23)C1=O.
What is the InChIKey of 6-[bis(2-hydroxyethyl)amino]-2-methylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is DMTODFXKQOKBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-18-16(22)12-4-2-3-11-14(19(7-9-20)8-10-21)6-5-13(15(11)12)17(18)23/h2-6,20-21H,7-10H2,1H3.
What are the key properties of 6-[bis(2-hydroxyethyl)amino]-2-methylbenzo[de]isoquinoline-1,3-dione?
6-[bis(2-hydroxyethyl)amino]-2-methylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 314.34 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(2-hydroxyethyl)amino]-2-methylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 4891328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).