6-[2-hydroxyethyl(methyl)amino]-2-(3-methylphenyl)benzo[de]isoquinoline-1,3-dione

C22H20N2O3 — CID 1108556

IUPAC6-[2-hydroxyethyl(methyl)amino]-2-(3-methylphenyl)benzo[de]isoquinoline-1,3-dione
SMILESCc1cccc(N2C(=O)c3cccc4c(N(C)CCO)ccc(c34)C2=O)c1
InChIInChI=1S/C22H20N2O3/c1-14-5-3-6-15(13-14)24-21(26)17-8-4-7-16-19(23(2)11-12-25)10-9-18(20(16)17)22(24)27/h3-10,13,25H,11-12H2,1-2H3
InChIKeyRZCXDEKMQAPMTE-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.38
Rot. Bonds4

About 6-[2-hydroxyethyl(methyl)amino]-2-(3-methylphenyl)benzo[de]isoquinoline-1,3-dione

6-[2-hydroxyethyl(methyl)amino]-2-(3-methylphenyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 1108556) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is 6-[2-hydroxyethyl(methyl)amino]-2-(3-methylphenyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[2-hydroxyethyl(methyl)amino]-2-(3-methylphenyl)benzo[de]isoquinoline-1,3-dione
PubChem CID1108556
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name6-[2-hydroxyethyl(methyl)amino]-2-(3-methylphenyl)benzo[de]isoquinoline-1,3-dione
SMILESCc1cccc(N2C(=O)c3cccc4c(N(C)CCO)ccc(c34)C2=O)c1
InChIInChI=1S/C22H20N2O3/c1-14-5-3-6-15(13-14)24-21(26)17-8-4-7-16-19(23(2)11-12-25)10-9-18(20(16)17)22(24)27/h3-10,13,25H,11-12H2,1-2H3
InChIKeyRZCXDEKMQAPMTE-UHFFFAOYSA-N
XLogP3.38
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxyethyl(methyl)amino]-2-(3-methylphenyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-[2-hydroxyethyl(methyl)amino]-2-(3-methylphenyl)benzo[de]isoquinoline-1,3-dione (CID 1108556) is 6-[2-hydroxyethyl(methyl)amino]-2-(3-methylphenyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-[2-hydroxyethyl(methyl)amino]-2-(3-methylphenyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-[2-hydroxyethyl(methyl)amino]-2-(3-methylphenyl)benzo[de]isoquinoline-1,3-dione is Cc1cccc(N2C(=O)c3cccc4c(N(C)CCO)ccc(c34)C2=O)c1.
What is the InChIKey of 6-[2-hydroxyethyl(methyl)amino]-2-(3-methylphenyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is RZCXDEKMQAPMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-14-5-3-6-15(13-14)24-21(26)17-8-4-7-16-19(23(2)11-12-25)10-9-18(20(16)17)22(24)27/h3-10,13,25H,11-12H2,1-2H3.
What are the key properties of 6-[2-hydroxyethyl(methyl)amino]-2-(3-methylphenyl)benzo[de]isoquinoline-1,3-dione?
6-[2-hydroxyethyl(methyl)amino]-2-(3-methylphenyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 360.41 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxyethyl(methyl)amino]-2-(3-methylphenyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 1108556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).