N-[2-[(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl]prop-2-enamide

C21H23N3O3 — CID 178067786

IUPACN-[2-[(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCNc1ccc2c3c(cccc13)C(=O)N(CCCC)C2=O
InChIInChI=1S/C21H23N3O3/c1-3-5-13-24-20(26)15-8-6-7-14-17(22-11-12-23-18(25)4-2)10-9-16(19(14)15)21(24)27/h4,6-10,22H,2-3,5,11-13H2,1H3,(H,23,25)
InChIKeyLANPPDHLURPACZ-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.95
Rot. Bonds8

About N-[2-[(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl]prop-2-enamide

N-[2-[(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl]prop-2-enamide (PubChem CID 178067786) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[2-[(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl]prop-2-enamide
PubChem CID178067786
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-[2-[(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCNc1ccc2c3c(cccc13)C(=O)N(CCCC)C2=O
InChIInChI=1S/C21H23N3O3/c1-3-5-13-24-20(26)15-8-6-7-14-17(22-11-12-23-18(25)4-2)10-9-16(19(14)15)21(24)27/h4,6-10,22H,2-3,5,11-13H2,1H3,(H,23,25)
InChIKeyLANPPDHLURPACZ-UHFFFAOYSA-N
XLogP2.95
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[2-[(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyl-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11674020
6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
CID 44787344
6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione
CID 149458345
N-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]prop-2-enamide
CID 132575718
10-[6-(octylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854398
12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid
CID 171854384
10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854376
8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid
CID 171854341
11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854359
4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid
CID 171854350
8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid
CID 171854396
11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854367

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl]prop-2-enamide (CID 178067786) is N-[2-[(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl]prop-2-enamide is C=CC(=O)NCCNc1ccc2c3c(cccc13)C(=O)N(CCCC)C2=O.
What is the InChIKey of N-[2-[(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl]prop-2-enamide?
The InChIKey is LANPPDHLURPACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-3-5-13-24-20(26)15-8-6-7-14-17(22-11-12-23-18(25)4-2)10-9-16(19(14)15)21(24)27/h4,6-10,22H,2-3,5,11-13H2,1H3,(H,23,25).
What are the key properties of N-[2-[(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl]prop-2-enamide?
N-[2-[(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl]prop-2-enamide has a molecular weight of 365.43 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl]prop-2-enamide is sourced from PubChem (CID 178067786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).