2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione

C22H30N4O2 — CID 25198956

IUPAC2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione
SMILESNCCCNCCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C22H30N4O2/c23-11-5-14-24-12-1-2-13-25-15-6-16-26-21(27)18-9-3-7-17-8-4-10-19(20(17)18)22(26)28/h3-4,7-10,24-25H,1-2,5-6,11-16,23H2
InChIKeyVXZFCABGUMWSHC-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.13
Rot. Bonds12

About 2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione

2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 25198956) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione
PubChem CID25198956
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione
SMILESNCCCNCCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C22H30N4O2/c23-11-5-14-24-12-1-2-13-25-15-6-16-26-21(27)18-9-3-7-17-8-4-10-19(20(17)18)22(26)28/h3-4,7-10,24-25H,1-2,5-6,11-16,23H2
InChIKeyVXZFCABGUMWSHC-UHFFFAOYSA-N
XLogP2.13
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.13
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'}

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Related Compounds

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-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride
CID 171345958
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
2-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione
CID 44521753
2-[3-[2-(dimethylamino)ethylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 171358194
6,13-bis[4-(4-aminobutylamino)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 57386831
2-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione
CID 142370915
2-[3-[10-[3-(1,3-dioxoisoindol-2-yl)propylamino]decylamino]propyl]isoindole-1,3-dione
CID 46192998
2-[3-[8-[3-[(4E)-5-methyl-1,3-dioxo-4-prop-2-enylideneisoquinolin-2-yl]propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 89299897
2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 53348110
2-[3-[4-(3-aminopropylamino)butylamino]propyl]phenalene-1,3-dione;trihydrochloride
CID 25242255

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione (CID 25198956) is 2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione is NCCCNCCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is VXZFCABGUMWSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c23-11-5-14-24-12-1-2-13-25-15-6-16-26-21(27)18-9-3-7-17-8-4-10-19(20(17)18)22(26)28/h3-4,7-10,24-25H,1-2,5-6,11-16,23H2.
What are the key properties of 2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione?
2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 382.51 g/mol, XLogP of 2.13, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 25198956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).