2-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride

C20H26Cl2N4O3 — CID 171345958

IUPAC2-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride
SMILESCl.Cl.NCCCNCC(=O)NCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C20H24N4O3.2ClH/c21-9-3-10-22-13-17(25)23-11-4-12-24-19(26)15-7-1-5-14-6-2-8-16(18(14)15)20(24)27;;/h1-2,5-8,22H,3-4,9-13,21H2,(H,23,25);2*1H
InChIKeyOQUPQJIKJCEUQW-UHFFFAOYSA-N
MW441.36 g/mol
LogP1.72
Rot. Bonds9

About 2-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride

2-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride (PubChem CID 171345958) has the molecular formula C20H26Cl2N4O3 and a molecular weight of 441.36 g/mol. Its IUPAC name is 2-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride
PubChem CID171345958
Molecular FormulaC20H26Cl2N4O3
Molecular Weight441.36 g/mol
Exact Mass440.14
IUPAC Name2-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride
SMILESCl.Cl.NCCCNCC(=O)NCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C20H24N4O3.2ClH/c21-9-3-10-22-13-17(25)23-11-4-12-24-19(26)15-7-1-5-14-6-2-8-16(18(14)15)20(24)27;;/h1-2,5-8,22H,3-4,9-13,21H2,(H,23,25);2*1H
InChIKeyOQUPQJIKJCEUQW-UHFFFAOYSA-N
XLogP1.72
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride with MolForge

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Related Compounds

2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 25198956
2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione
CID 25198963
2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride
CID 171357834
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
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-(2-hydroxyethyl)butanamide
CID 2922128
4-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]butanamide;hydrochloride
CID 119323815
3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid
CID 119351013
N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride
CID 119495415
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(methylamino)ethyl]butanamide
CID 119500481
tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate
CID 141299270
3-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]propanamide
CID 119323792

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride?
The IUPAC name of 2-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride (CID 171345958) is 2-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride?
The canonical SMILES for 2-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride is Cl.Cl.NCCCNCC(=O)NCCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride?
The InChIKey is OQUPQJIKJCEUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3.2ClH/c21-9-3-10-22-13-17(25)23-11-4-12-24-19(26)15-7-1-5-14-6-2-8-16(18(14)15)20(24)27;;/h1-2,5-8,22H,3-4,9-13,21H2,(H,23,25);2*1H.
What are the key properties of 2-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride?
2-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride has a molecular weight of 441.36 g/mol, XLogP of 1.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride is sourced from PubChem (CID 171345958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).