6-(benzylamino)-2-ethylbenzo[de]isoquinoline-1,3-dione

C21H18N2O2 — CID 160954805

IUPAC6-(benzylamino)-2-ethylbenzo[de]isoquinoline-1,3-dione
SMILESCCN1C(=O)c2cccc3c(NCc4ccccc4)ccc(c23)C1=O
InChIInChI=1S/C21H18N2O2/c1-2-23-20(24)16-10-6-9-15-18(12-11-17(19(15)16)21(23)25)22-13-14-7-4-3-5-8-14/h3-12,22H,2,13H2,1H3
InChIKeySWGAPPQKDUSFOD-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.07
Rot. Bonds4

About 6-(benzylamino)-2-ethylbenzo[de]isoquinoline-1,3-dione

6-(benzylamino)-2-ethylbenzo[de]isoquinoline-1,3-dione (PubChem CID 160954805) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 6-(benzylamino)-2-ethylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(benzylamino)-2-ethylbenzo[de]isoquinoline-1,3-dione
PubChem CID160954805
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name6-(benzylamino)-2-ethylbenzo[de]isoquinoline-1,3-dione
SMILESCCN1C(=O)c2cccc3c(NCc4ccccc4)ccc(c23)C1=O
InChIInChI=1S/C21H18N2O2/c1-2-23-20(24)16-10-6-9-15-18(12-11-17(19(15)16)21(23)25)22-13-14-7-4-3-5-8-14/h3-12,22H,2,13H2,1H3
InChIKeySWGAPPQKDUSFOD-UHFFFAOYSA-N
XLogP4.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione
CID 86178642
6-(benzylamino)-2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]benzo[de]isoquinoline-1,3-dione
CID 167712949
1-N,4-N-dibenzylnaphthalene-1,4-diamine
CID 139621317
2-[6-(methylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetic acid
CID 4033927
2-butyl-6-(2-phenylselanylethylamino)benzo[de]isoquinoline-1,3-dione
CID 70689394
2-butyl-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11674020
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzenesulfonamide
CID 6611008
2-ethyl-6-pyrrol-1-ylbenzo[de]isoquinoline-1,3-dione
CID 86085890
4-benzyl-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide
CID 4208820
6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione
CID 89468093
6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 160765942
6-(2-aminoethyl)-2-ethylbenzo[de]isoquinoline-1,3-dione
CID 19103875

Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-2-ethylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(benzylamino)-2-ethylbenzo[de]isoquinoline-1,3-dione (CID 160954805) is 6-(benzylamino)-2-ethylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(benzylamino)-2-ethylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(benzylamino)-2-ethylbenzo[de]isoquinoline-1,3-dione is CCN1C(=O)c2cccc3c(NCc4ccccc4)ccc(c23)C1=O.
What is the InChIKey of 6-(benzylamino)-2-ethylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is SWGAPPQKDUSFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-2-23-20(24)16-10-6-9-15-18(12-11-17(19(15)16)21(23)25)22-13-14-7-4-3-5-8-14/h3-12,22H,2,13H2,1H3.
What are the key properties of 6-(benzylamino)-2-ethylbenzo[de]isoquinoline-1,3-dione?
6-(benzylamino)-2-ethylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 330.39 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-2-ethylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 160954805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).