2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]phthalazin-1-one

C22H24N4O2 — CID 11245846

IUPAC2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]phthalazin-1-one
SMILESO=C(CCn1ncc2ccccc2c1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H24N4O2/c27-21(10-11-26-22(28)20-9-5-4-8-19(20)16-23-26)25-14-12-24(13-15-25)17-18-6-2-1-3-7-18/h1-9,16H,10-15,17H2
InChIKeyREBVYXWZYBHSPF-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.13
Rot. Bonds5

About 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]phthalazin-1-one

2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]phthalazin-1-one (PubChem CID 11245846) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]phthalazin-1-one
PubChem CID11245846
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]phthalazin-1-one
SMILESO=C(CCn1ncc2ccccc2c1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H24N4O2/c27-21(10-11-26-22(28)20-9-5-4-8-19(20)16-23-26)25-14-12-24(13-15-25)17-18-6-2-1-3-7-18/h1-9,16H,10-15,17H2
InChIKeyREBVYXWZYBHSPF-UHFFFAOYSA-N
XLogP2.13
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]phthalazin-1-one
CID 11428942
2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 35706085
N-(1-benzylpiperidin-4-yl)-2-(1-oxophthalazin-2-yl)acetamide
CID 35558093
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482886
2-(3-oxobutyl)phthalazin-1-one
CID 60724062
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
1-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylpropan-1-one
CID 46343141
5-(1-oxophthalazin-2-yl)pentanoic acid
CID 28971824
5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-tert-butyl-6-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 16881743
2-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]phthalazin-1-one
CID 37301489
1-[2-(1-oxophthalazin-2-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168317
2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5,6-diphenylpyridazin-3-one
CID 139074783

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]phthalazin-1-one?
The IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]phthalazin-1-one (CID 11245846) is 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]phthalazin-1-one.
What is the SMILES notation for 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]phthalazin-1-one?
The canonical SMILES for 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]phthalazin-1-one is O=C(CCn1ncc2ccccc2c1=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]phthalazin-1-one?
The InChIKey is REBVYXWZYBHSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c27-21(10-11-26-22(28)20-9-5-4-8-19(20)16-23-26)25-14-12-24(13-15-25)17-18-6-2-1-3-7-18/h1-9,16H,10-15,17H2.
What are the key properties of 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]phthalazin-1-one?
2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]phthalazin-1-one has a molecular weight of 376.46 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]phthalazin-1-one is sourced from PubChem (CID 11245846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).