N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride

C20H24ClN3O3 — CID 119495415

IUPACN-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride
SMILESCC(N)CCNC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.Cl
InChIInChI=1S/C20H23N3O3.ClH/c1-13(21)10-11-22-17(24)9-4-12-23-19(25)15-7-2-5-14-6-3-8-16(18(14)15)20(23)26;/h2-3,5-8,13H,4,9-12,21H2,1H3,(H,22,24);1H
InChIKeyBKNBQRNJVLYKNX-UHFFFAOYSA-N
MW389.88 g/mol
LogP2.49
Rot. Bonds7

About N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride

N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride (PubChem CID 119495415) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride
PubChem CID119495415
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC NameN-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride
SMILESCC(N)CCNC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.Cl
InChIInChI=1S/C20H23N3O3.ClH/c1-13(21)10-11-22-17(24)9-4-12-23-19(25)15-7-2-5-14-6-3-8-16(18(14)15)20(23)26;/h2-3,5-8,13H,4,9-12,21H2,1H3,(H,22,24);1H
InChIKeyBKNBQRNJVLYKNX-UHFFFAOYSA-N
XLogP2.49
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(methylamino)ethyl]butanamide
CID 119500481
4-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]pentanamide
CID 120562654
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-hydroxyethyl)butanamide
CID 2922128
3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid
CID 119351013
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methoxybutyl)butanamide
CID 55724619
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
N-[2-(benzenesulfonyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 55734054
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[[2-(ethoxymethyl)phenyl]methyl]butanamide
CID 37398807
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-piperidin-1-ylpropyl)butanamide
CID 9049016
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide
CID 4810982
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)butanamide
CID 9050347
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 27770177

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride (CID 119495415) is N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride is CC(N)CCNC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.Cl.
What is the InChIKey of N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride?
The InChIKey is BKNBQRNJVLYKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3.ClH/c1-13(21)10-11-22-17(24)9-4-12-23-19(25)15-7-2-5-14-6-3-8-16(18(14)15)20(23)26;/h2-3,5-8,13H,4,9-12,21H2,1H3,(H,22,24);1H.
What are the key properties of N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride?
N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride has a molecular weight of 389.88 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride is sourced from PubChem (CID 119495415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).