2-[1-[2-(2-aminopropylamino)ethylamino]propan-2-yl]-5-nitrobenzo[de]isoquinoline-1,3-dione

C20H25N5O4 — CID 54487445

IUPAC2-[1-[2-(2-aminopropylamino)ethylamino]propan-2-yl]-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCC(N)CNCCNCC(C)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C20H25N5O4/c1-12(21)10-22-6-7-23-11-13(2)24-19(26)16-5-3-4-14-8-15(25(28)29)9-17(18(14)16)20(24)27/h3-5,8-9,12-13,22-23H,6-7,10-11,21H2,1-2H3
InChIKeyXTHSXCYHXUEUBO-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.26
Rot. Bonds9

About 2-[1-[2-(2-aminopropylamino)ethylamino]propan-2-yl]-5-nitrobenzo[de]isoquinoline-1,3-dione

2-[1-[2-(2-aminopropylamino)ethylamino]propan-2-yl]-5-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 54487445) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[1-[2-(2-aminopropylamino)ethylamino]propan-2-yl]-5-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[1-[2-(2-aminopropylamino)ethylamino]propan-2-yl]-5-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID54487445
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name2-[1-[2-(2-aminopropylamino)ethylamino]propan-2-yl]-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCC(N)CNCCNCC(C)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C20H25N5O4/c1-12(21)10-22-6-7-23-11-13(2)24-19(26)16-5-3-4-14-8-15(25(28)29)9-17(18(14)16)20(24)27/h3-5,8-9,12-13,22-23H,6-7,10-11,21H2,1-2H3
InChIKeyXTHSXCYHXUEUBO-UHFFFAOYSA-N
XLogP1.26
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-aminopropylamino)ethylamino]propan-2-yl]-5-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[1-[2-(2-aminopropylamino)ethylamino]propan-2-yl]-5-nitrobenzo[de]isoquinoline-1,3-dione (CID 54487445) is 2-[1-[2-(2-aminopropylamino)ethylamino]propan-2-yl]-5-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[1-[2-(2-aminopropylamino)ethylamino]propan-2-yl]-5-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[1-[2-(2-aminopropylamino)ethylamino]propan-2-yl]-5-nitrobenzo[de]isoquinoline-1,3-dione is CC(N)CNCCNCC(C)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O.
What is the InChIKey of 2-[1-[2-(2-aminopropylamino)ethylamino]propan-2-yl]-5-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is XTHSXCYHXUEUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-12(21)10-22-6-7-23-11-13(2)24-19(26)16-5-3-4-14-8-15(25(28)29)9-17(18(14)16)20(24)27/h3-5,8-9,12-13,22-23H,6-7,10-11,21H2,1-2H3.
What are the key properties of 2-[1-[2-(2-aminopropylamino)ethylamino]propan-2-yl]-5-nitrobenzo[de]isoquinoline-1,3-dione?
2-[1-[2-(2-aminopropylamino)ethylamino]propan-2-yl]-5-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 399.45 g/mol, XLogP of 1.26, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-aminopropylamino)ethylamino]propan-2-yl]-5-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 54487445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).