2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione

C22H20N2O3 — CID 102447581

IUPAC2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione
SMILESCN(C)CCN1C(=O)c2cccc3c(Oc4ccccc4)ccc(c23)C1=O
InChIInChI=1S/C22H20N2O3/c1-23(2)13-14-24-21(25)17-10-6-9-16-19(27-15-7-4-3-5-8-15)12-11-18(20(16)17)22(24)26/h3-12H,13-14H2,1-2H3
InChIKeyWTJUCHMNVLAXNM-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.79
Rot. Bonds5

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

2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione (PubChem CID 102447581) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione
PubChem CID102447581
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione
SMILESCN(C)CCN1C(=O)c2cccc3c(Oc4ccccc4)ccc(c23)C1=O
InChIInChI=1S/C22H20N2O3/c1-23(2)13-14-24-21(25)17-10-6-9-16-19(27-15-7-4-3-5-8-15)12-11-18(20(16)17)22(24)26/h3-12H,13-14H2,1-2H3
InChIKeyWTJUCHMNVLAXNM-UHFFFAOYSA-N
XLogP3.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-6-phenoxybenzo[de]isoquinolin-2-yl)ethyl 2-methylprop-2-enoate
CID 137492494
2-[3-(dimethylamino)propyl]-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione
CID 155341943
2-[2-(dimethylamino)ethyl]-5,7-dimethoxybenzo[de]isoquinoline-1,3-dione
CID 67003258
2-(2-hydroxyethyl)-6-(2-methylphenoxy)benzo[de]isoquinoline-1,3-dione
CID 102435555
4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile
CID 102435554
6-(4-tert-butylphenoxy)-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 175101844
6-[2-(diethylamino)ethylamino]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 44579342
2-(2-methoxyethyl)-6-propan-2-yloxybenzo[de]isoquinoline-1,3-dione
CID 59769093
6-[methyl(3-sulfanylpropyl)amino]-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione
CID 142469191
4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
CID 102004284
benzyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate
CID 169450790
2-amino-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]propanamide;hydrochloride
CID 71608132

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione (CID 102447581) is 2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione is CN(C)CCN1C(=O)c2cccc3c(Oc4ccccc4)ccc(c23)C1=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione?
The InChIKey is WTJUCHMNVLAXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-23(2)13-14-24-21(25)17-10-6-9-16-19(27-15-7-4-3-5-8-15)12-11-18(20(16)17)22(24)26/h3-12H,13-14H2,1-2H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione?
2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 360.41 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 102447581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).