2-[2-[[4-[2-(2-hydroxyethylamino)ethylamino]benzo[g]phthalazin-1-yl]amino]ethylamino]ethanol

C20H28N6O2 — CID 10385348

IUPAC2-[2-[[4-[2-(2-hydroxyethylamino)ethylamino]benzo[g]phthalazin-1-yl]amino]ethylamino]ethanol
SMILESOCCNCCNc1nnc(NCCNCCO)c2cc3ccccc3cc12
InChIInChI=1S/C20H28N6O2/c27-11-9-21-5-7-23-19-17-13-15-3-1-2-4-16(15)14-18(17)20(26-25-19)24-8-6-22-10-12-28/h1-4,13-14,21-22,27-28H,5-12H2,(H,23,25)(H,24,26)
InChIKeySSDLEILOORBEQU-UHFFFAOYSA-N
MW384.48 g/mol
LogP0.77
Rot. Bonds12

About 2-[2-[[4-[2-(2-hydroxyethylamino)ethylamino]benzo[g]phthalazin-1-yl]amino]ethylamino]ethanol

2-[2-[[4-[2-(2-hydroxyethylamino)ethylamino]benzo[g]phthalazin-1-yl]amino]ethylamino]ethanol (PubChem CID 10385348) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[2-[[4-[2-(2-hydroxyethylamino)ethylamino]benzo[g]phthalazin-1-yl]amino]ethylamino]ethanol.

Molecular Properties

Compound Name2-[2-[[4-[2-(2-hydroxyethylamino)ethylamino]benzo[g]phthalazin-1-yl]amino]ethylamino]ethanol
PubChem CID10385348
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name2-[2-[[4-[2-(2-hydroxyethylamino)ethylamino]benzo[g]phthalazin-1-yl]amino]ethylamino]ethanol
SMILESOCCNCCNc1nnc(NCCNCCO)c2cc3ccccc3cc12
InChIInChI=1S/C20H28N6O2/c27-11-9-21-5-7-23-19-17-13-15-3-1-2-4-16(15)14-18(17)20(26-25-19)24-8-6-22-10-12-28/h1-4,13-14,21-22,27-28H,5-12H2,(H,23,25)(H,24,26)
InChIKeySSDLEILOORBEQU-UHFFFAOYSA-N
XLogP0.77
TPSA114.36 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 50.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[2-(2-hydroxyethylamino)ethylamino]benzo[g]phthalazin-1-yl]amino]ethylamino]ethanol?
The IUPAC name of 2-[2-[[4-[2-(2-hydroxyethylamino)ethylamino]benzo[g]phthalazin-1-yl]amino]ethylamino]ethanol (CID 10385348) is 2-[2-[[4-[2-(2-hydroxyethylamino)ethylamino]benzo[g]phthalazin-1-yl]amino]ethylamino]ethanol.
What is the SMILES notation for 2-[2-[[4-[2-(2-hydroxyethylamino)ethylamino]benzo[g]phthalazin-1-yl]amino]ethylamino]ethanol?
The canonical SMILES for 2-[2-[[4-[2-(2-hydroxyethylamino)ethylamino]benzo[g]phthalazin-1-yl]amino]ethylamino]ethanol is OCCNCCNc1nnc(NCCNCCO)c2cc3ccccc3cc12.
What is the InChIKey of 2-[2-[[4-[2-(2-hydroxyethylamino)ethylamino]benzo[g]phthalazin-1-yl]amino]ethylamino]ethanol?
The InChIKey is SSDLEILOORBEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c27-11-9-21-5-7-23-19-17-13-15-3-1-2-4-16(15)14-18(17)20(26-25-19)24-8-6-22-10-12-28/h1-4,13-14,21-22,27-28H,5-12H2,(H,23,25)(H,24,26).
What are the key properties of 2-[2-[[4-[2-(2-hydroxyethylamino)ethylamino]benzo[g]phthalazin-1-yl]amino]ethylamino]ethanol?
2-[2-[[4-[2-(2-hydroxyethylamino)ethylamino]benzo[g]phthalazin-1-yl]amino]ethylamino]ethanol has a molecular weight of 384.48 g/mol, XLogP of 0.77, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[2-(2-hydroxyethylamino)ethylamino]benzo[g]phthalazin-1-yl]amino]ethylamino]ethanol is sourced from PubChem (CID 10385348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).