5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione;2-hydroxyacetic acid

C18H21N3O5 — CID 10150216

IUPAC5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione;2-hydroxyacetic acid
SMILESCN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O.O=C(O)CO
InChIInChI=1S/C16H17N3O2.C2H4O3/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21;3-1-2(4)5/h3-5,8-9H,6-7,17H2,1-2H3;3H,1H2,(H,4,5)
InChIKeyHDICKIGAPSPXRC-UHFFFAOYSA-N
MW359.38 g/mol
LogP0.64
Rot. Bonds4

About 5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione;2-hydroxyacetic acid

5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione;2-hydroxyacetic acid (PubChem CID 10150216) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione;2-hydroxyacetic acid.

Molecular Properties

Compound Name5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione;2-hydroxyacetic acid
PubChem CID10150216
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione;2-hydroxyacetic acid
SMILESCN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O.O=C(O)CO
InChIInChI=1S/C16H17N3O2.C2H4O3/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21;3-1-2(4)5/h3-5,8-9H,6-7,17H2,1-2H3;3H,1H2,(H,4,5)
InChIKeyHDICKIGAPSPXRC-UHFFFAOYSA-N
XLogP0.64
TPSA124.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride
CID 12680929
5-amino-2-(2-amino-2-methylpropyl)benzo[de]isoquinoline-1,3-dione
CID 174524735
2-[4-[4-(4-aminobutylamino)butylamino]butylamino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]acetamide
CID 171347578
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-(2-hydroxyethyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane
CID 143238284
1-(4-chlorophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]thiourea
CID 11719410
5,6-diamino-2-[2-(dimethylamino)ethyl]isoindole-1,3-dione
CID 66686492
4-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]butanamide
CID 171356300
[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-prop-2-enylcarbamic acid
CID 87507243
10-amino-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 11724386
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane
CID 143501202
[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-octylcarbamic acid
CID 87507127
6-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]hexanamide
CID 171351791

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione;2-hydroxyacetic acid?
The IUPAC name of 5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione;2-hydroxyacetic acid (CID 10150216) is 5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione;2-hydroxyacetic acid.
What is the SMILES notation for 5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione;2-hydroxyacetic acid?
The canonical SMILES for 5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione;2-hydroxyacetic acid is CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O.O=C(O)CO.
What is the InChIKey of 5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione;2-hydroxyacetic acid?
The InChIKey is HDICKIGAPSPXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2.C2H4O3/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21;3-1-2(4)5/h3-5,8-9H,6-7,17H2,1-2H3;3H,1H2,(H,4,5).
What are the key properties of 5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione;2-hydroxyacetic acid?
5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione;2-hydroxyacetic acid has a molecular weight of 359.38 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione;2-hydroxyacetic acid is sourced from PubChem (CID 10150216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).