4-[3-(benzylamino)propylamino]-2H-phthalazin-1-one

C18H20N4O — CID 22343074

IUPAC4-[3-(benzylamino)propylamino]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(NCCCNCc2ccccc2)c2ccccc12
InChIInChI=1S/C18H20N4O/c23-18-16-10-5-4-9-15(16)17(21-22-18)20-12-6-11-19-13-14-7-2-1-3-8-14/h1-5,7-10,19H,6,11-13H2,(H,20,21)(H,22,23)
InChIKeyCTDRZKJFIIGSQC-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.51
Rot. Bonds7

About 4-[3-(benzylamino)propylamino]-2H-phthalazin-1-one

4-[3-(benzylamino)propylamino]-2H-phthalazin-1-one (PubChem CID 22343074) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[3-(benzylamino)propylamino]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[3-(benzylamino)propylamino]-2H-phthalazin-1-one
PubChem CID22343074
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name4-[3-(benzylamino)propylamino]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(NCCCNCc2ccccc2)c2ccccc12
InChIInChI=1S/C18H20N4O/c23-18-16-10-5-4-9-15(16)17(21-22-18)20-12-6-11-19-13-14-7-2-1-3-8-14/h1-5,7-10,19H,6,11-13H2,(H,20,21)(H,22,23)
InChIKeyCTDRZKJFIIGSQC-UHFFFAOYSA-N
XLogP2.51
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(benzylamino)propylamino]-2H-phthalazin-1-one?
The IUPAC name of 4-[3-(benzylamino)propylamino]-2H-phthalazin-1-one (CID 22343074) is 4-[3-(benzylamino)propylamino]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[3-(benzylamino)propylamino]-2H-phthalazin-1-one?
The canonical SMILES for 4-[3-(benzylamino)propylamino]-2H-phthalazin-1-one is O=c1[nH]nc(NCCCNCc2ccccc2)c2ccccc12.
What is the InChIKey of 4-[3-(benzylamino)propylamino]-2H-phthalazin-1-one?
The InChIKey is CTDRZKJFIIGSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c23-18-16-10-5-4-9-15(16)17(21-22-18)20-12-6-11-19-13-14-7-2-1-3-8-14/h1-5,7-10,19H,6,11-13H2,(H,20,21)(H,22,23).
What are the key properties of 4-[3-(benzylamino)propylamino]-2H-phthalazin-1-one?
4-[3-(benzylamino)propylamino]-2H-phthalazin-1-one has a molecular weight of 308.38 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(benzylamino)propylamino]-2H-phthalazin-1-one is sourced from PubChem (CID 22343074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).