2-[3-[4-aminobutyl(3-aminopropyl)amino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione

C22H29ClN4O2 — CID 67718310

IUPAC2-[3-[4-aminobutyl(3-aminopropyl)amino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione
SMILESNCCCCN(CCCN)CCCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O
InChIInChI=1S/C22H29ClN4O2/c23-19-9-8-18-20-16(19)6-3-7-17(20)21(28)27(22(18)29)15-5-14-26(13-4-11-25)12-2-1-10-24/h3,6-9H,1-2,4-5,10-15,24-25H2
InChIKeyXDVFRPDFQWNGDB-UHFFFAOYSA-N
MW416.95 g/mol
LogP2.87
Rot. Bonds11

About 2-[3-[4-aminobutyl(3-aminopropyl)amino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione

2-[3-[4-aminobutyl(3-aminopropyl)amino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione (PubChem CID 67718310) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 2-[3-[4-aminobutyl(3-aminopropyl)amino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-aminobutyl(3-aminopropyl)amino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione
PubChem CID67718310
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name2-[3-[4-aminobutyl(3-aminopropyl)amino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione
SMILESNCCCCN(CCCN)CCCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O
InChIInChI=1S/C22H29ClN4O2/c23-19-9-8-18-20-16(19)6-3-7-17(20)21(28)27(22(18)29)15-5-14-26(13-4-11-25)12-2-1-10-24/h3,6-9H,1-2,4-5,10-15,24-25H2
InChIKeyXDVFRPDFQWNGDB-UHFFFAOYSA-N
XLogP2.87
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 52.87
H-Bond Donors ≤ 52
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-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione
CID 44521753
2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione
CID 164520011
2-[2-[3-(2-aminoethylamino)propylamino]ethyl]-6-chlorobenzo[de]isoquinoline-1,3-dione
CID 67770619
6-chloro-2-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzo[de]isoquinoline-1,3-dione
CID 59769099
6-chloro-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione;8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 163733267
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
2-[3-[2-[bis(2-hydroxyethyl)amino]ethyl-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propyl]benzo[de]isoquinoline-1,3-dione
CID 44553380
6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione
CID 132536505
7,18-bis[3-[bis(2-hydroxyethyl)amino]propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 176858068
4-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoylamino]butanoic acid
CID 7728318
2-(3-aminopropyl)-6-(2-methoxyethoxy)benzo[de]isoquinoline-1,3-dione
CID 71661976
6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione
CID 71592235

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-aminobutyl(3-aminopropyl)amino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[3-[4-aminobutyl(3-aminopropyl)amino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione (CID 67718310) is 2-[3-[4-aminobutyl(3-aminopropyl)amino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-[4-aminobutyl(3-aminopropyl)amino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[3-[4-aminobutyl(3-aminopropyl)amino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione is NCCCCN(CCCN)CCCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O.
What is the InChIKey of 2-[3-[4-aminobutyl(3-aminopropyl)amino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione?
The InChIKey is XDVFRPDFQWNGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c23-19-9-8-18-20-16(19)6-3-7-17(20)21(28)27(22(18)29)15-5-14-26(13-4-11-25)12-2-1-10-24/h3,6-9H,1-2,4-5,10-15,24-25H2.
What are the key properties of 2-[3-[4-aminobutyl(3-aminopropyl)amino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione?
2-[3-[4-aminobutyl(3-aminopropyl)amino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione has a molecular weight of 416.95 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-aminobutyl(3-aminopropyl)amino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 67718310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).