2-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]benzo[de]isoquinoline-1,3-dione

C24H23N3O3 — CID 9257449

IUPAC2-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]benzo[de]isoquinoline-1,3-dione
SMILESCCN(CCO)c1ccc(/C=N\N2C(=O)c3cccc4cccc(c34)C2=O)c(C)c1
InChIInChI=1S/C24H23N3O3/c1-3-26(12-13-28)19-11-10-18(16(2)14-19)15-25-27-23(29)20-8-4-6-17-7-5-9-21(22(17)20)24(27)30/h4-11,14-15,28H,3,12-13H2,1-2H3/b25-15-
InChIKeyVZOGQRFXKYQKRA-MYYYXRDXSA-N
MW401.47 g/mol
LogP3.60
Rot. Bonds6

About 2-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]benzo[de]isoquinoline-1,3-dione

2-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]benzo[de]isoquinoline-1,3-dione (PubChem CID 9257449) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]benzo[de]isoquinoline-1,3-dione
PubChem CID9257449
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name2-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]benzo[de]isoquinoline-1,3-dione
SMILESCCN(CCO)c1ccc(/C=N\N2C(=O)c3cccc4cccc(c34)C2=O)c(C)c1
InChIInChI=1S/C24H23N3O3/c1-3-26(12-13-28)19-11-10-18(16(2)14-19)15-25-27-23(29)20-8-4-6-17-7-5-9-21(22(17)20)24(27)30/h4-11,14-15,28H,3,12-13H2,1-2H3/b25-15-
InChIKeyVZOGQRFXKYQKRA-MYYYXRDXSA-N
XLogP3.60
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

(5S)-3-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 9260972
4-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 9038975
N-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]pyridine-3-carboxamide
CID 9060004
2-[N-ethyl-3-methyl-4-[(Z)-[(2-nitrophenyl)hydrazinylidene]methyl]anilino]ethanol
CID 9059235
2-[(E)-[4-(diethylamino)phenyl]methylideneamino]isoindole-1,3-dione
CID 5337750
5-chloro-N-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]-2-hydroxybenzamide
CID 9040611
2-[(Z)-(2-methylphenyl)methylideneamino]isoindole-1,3-dione
CID 5394460
2-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione
CID 9359802
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-ethyl-3-methylanilino]ethanol
CID 17422398
3-[N-ethyl-3-methyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]anilino]propanenitrile
CID 9014516
(2R)-3-benzyl-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-1,2-dihydroquinazolin-4-one
CID 9006804
4-[ethyl(2-hydroxyethyl)amino]-2-methylbenzoic acid
CID 112694436

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]benzo[de]isoquinoline-1,3-dione (CID 9257449) is 2-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]benzo[de]isoquinoline-1,3-dione is CCN(CCO)c1ccc(/C=N\N2C(=O)c3cccc4cccc(c34)C2=O)c(C)c1.
What is the InChIKey of 2-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]benzo[de]isoquinoline-1,3-dione?
The InChIKey is VZOGQRFXKYQKRA-MYYYXRDXSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-3-26(12-13-28)19-11-10-18(16(2)14-19)15-25-27-23(29)20-8-4-6-17-7-5-9-21(22(17)20)24(27)30/h4-11,14-15,28H,3,12-13H2,1-2H3/b25-15-.
What are the key properties of 2-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]benzo[de]isoquinoline-1,3-dione?
2-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]benzo[de]isoquinoline-1,3-dione has a molecular weight of 401.47 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 9257449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).