2-[(2-benzylpiperidin-1-yl)methyl]phthalazin-1-one

C21H23N3O — CID 47092277

IUPAC2-[(2-benzylpiperidin-1-yl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1CN1CCCCC1Cc1ccccc1
InChIInChI=1S/C21H23N3O/c25-21-20-12-5-4-10-18(20)15-22-24(21)16-23-13-7-6-11-19(23)14-17-8-2-1-3-9-17/h1-5,8-10,12,15,19H,6-7,11,13-14,16H2
InChIKeyZIQDVMVVNWZDEJ-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.45
Rot. Bonds4

About 2-[(2-benzylpiperidin-1-yl)methyl]phthalazin-1-one

2-[(2-benzylpiperidin-1-yl)methyl]phthalazin-1-one (PubChem CID 47092277) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[(2-benzylpiperidin-1-yl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(2-benzylpiperidin-1-yl)methyl]phthalazin-1-one
PubChem CID47092277
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name2-[(2-benzylpiperidin-1-yl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1CN1CCCCC1Cc1ccccc1
InChIInChI=1S/C21H23N3O/c25-21-20-12-5-4-10-18(20)15-22-24(21)16-23-13-7-6-11-19(23)14-17-8-2-1-3-9-17/h1-5,8-10,12,15,19H,6-7,11,13-14,16H2
InChIKeyZIQDVMVVNWZDEJ-UHFFFAOYSA-N
XLogP3.45
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(pyrrolidin-1-ylmethyl)phthalazin-1-one
CID 35869698
2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phthalazin-1-one
CID 42889483
2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]phthalazin-1-one
CID 60526741
2-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phthalazin-1-one
CID 95146466
2-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phthalazin-1-one
CID 42890741
2-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]phthalazin-1-one
CID 37301489
2-[(4-ethylpiperazin-1-yl)methyl]phthalazin-1-one
CID 18132974
(2S)-2-benzyl-1-propylpiperidine
CID 97355928
2-benzyl-1-(cyclohexylmethyl)piperidine
CID 71326049
3-[(2R)-2-benzylpiperidin-1-yl]propanoic acid
CID 97214231
2-[[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphthalazin-1-one
CID 60579385
2-[2-[2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 110120619

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzylpiperidin-1-yl)methyl]phthalazin-1-one?
The IUPAC name of 2-[(2-benzylpiperidin-1-yl)methyl]phthalazin-1-one (CID 47092277) is 2-[(2-benzylpiperidin-1-yl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-[(2-benzylpiperidin-1-yl)methyl]phthalazin-1-one?
The canonical SMILES for 2-[(2-benzylpiperidin-1-yl)methyl]phthalazin-1-one is O=c1c2ccccc2cnn1CN1CCCCC1Cc1ccccc1.
What is the InChIKey of 2-[(2-benzylpiperidin-1-yl)methyl]phthalazin-1-one?
The InChIKey is ZIQDVMVVNWZDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c25-21-20-12-5-4-10-18(20)15-22-24(21)16-23-13-7-6-11-19(23)14-17-8-2-1-3-9-17/h1-5,8-10,12,15,19H,6-7,11,13-14,16H2.
What are the key properties of 2-[(2-benzylpiperidin-1-yl)methyl]phthalazin-1-one?
2-[(2-benzylpiperidin-1-yl)methyl]phthalazin-1-one has a molecular weight of 333.44 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzylpiperidin-1-yl)methyl]phthalazin-1-one is sourced from PubChem (CID 47092277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).