4-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]butanamide

C22H24Cl2N4O4 — CID 171356300

IUPAC4-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]butanamide
SMILESCN(C)CCN1C(=O)c2cccc3cc(NC(=O)CCCNC(=O)C(Cl)Cl)cc(c23)C1=O
InChIInChI=1S/C22H24Cl2N4O4/c1-27(2)9-10-28-21(31)15-6-3-5-13-11-14(12-16(18(13)15)22(28)32)26-17(29)7-4-8-25-20(30)19(23)24/h3,5-6,11-12,19H,4,7-10H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyKSOKZDWTKSFTAG-UHFFFAOYSA-N
MW479.36 g/mol
LogP2.64
Rot. Bonds9

About 4-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]butanamide

4-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]butanamide (PubChem CID 171356300) has the molecular formula C22H24Cl2N4O4 and a molecular weight of 479.36 g/mol. Its IUPAC name is 4-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]butanamide.

Molecular Properties

Compound Name4-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]butanamide
PubChem CID171356300
Molecular FormulaC22H24Cl2N4O4
Molecular Weight479.36 g/mol
Exact Mass478.12
IUPAC Name4-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]butanamide
SMILESCN(C)CCN1C(=O)c2cccc3cc(NC(=O)CCCNC(=O)C(Cl)Cl)cc(c23)C1=O
InChIInChI=1S/C22H24Cl2N4O4/c1-27(2)9-10-28-21(31)15-6-3-5-13-11-14(12-16(18(13)15)22(28)32)26-17(29)7-4-8-25-20(30)19(23)24/h3,5-6,11-12,19H,4,7-10H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyKSOKZDWTKSFTAG-UHFFFAOYSA-N
XLogP2.64
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]hexanamide
CID 171351791
2-[4-[4-(4-aminobutylamino)butylamino]butylamino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]acetamide
CID 171347578
1-(4-chlorophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]thiourea
CID 11719410
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide
CID 42120764
2-amino-N-[1,3-dioxo-2-[3-[3-(propylamino)propylamino]propyl]benzo[de]isoquinolin-5-yl]acetamide
CID 164617091
N-[2-[3-[3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)propyl-methylamino]propyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]acetamide
CID 10326046
5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione;2-hydroxyacetic acid
CID 10150216
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-quinolin-3-ylbutanamide
CID 31030912
2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride
CID 12680929
2-[3-[2-(dimethylamino)ethylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 171358194
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methylsulfonylphenyl)butanamide
CID 26239284
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(methylamino)ethyl]butanamide
CID 119500481

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]butanamide?
The IUPAC name of 4-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]butanamide (CID 171356300) is 4-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]butanamide.
What is the SMILES notation for 4-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]butanamide?
The canonical SMILES for 4-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]butanamide is CN(C)CCN1C(=O)c2cccc3cc(NC(=O)CCCNC(=O)C(Cl)Cl)cc(c23)C1=O.
What is the InChIKey of 4-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]butanamide?
The InChIKey is KSOKZDWTKSFTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O4/c1-27(2)9-10-28-21(31)15-6-3-5-13-11-14(12-16(18(13)15)22(28)32)26-17(29)7-4-8-25-20(30)19(23)24/h3,5-6,11-12,19H,4,7-10H2,1-2H3,(H,25,30)(H,26,29).
What are the key properties of 4-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]butanamide?
4-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]butanamide has a molecular weight of 479.36 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]butanamide is sourced from PubChem (CID 171356300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).