2-[2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one

C22H32N4O2 — CID 86824471

IUPAC2-[2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
SMILESCCCCN(C)CC1CCN(C(=O)Cn2nc(C)c3ccccc3c2=O)CC1
InChIInChI=1S/C22H32N4O2/c1-4-5-12-24(3)15-18-10-13-25(14-11-18)21(27)16-26-22(28)20-9-7-6-8-19(20)17(2)23-26/h6-9,18H,4-5,10-16H2,1-3H3
InChIKeyHSPRWUDWBKOCEE-UHFFFAOYSA-N
MW384.52 g/mol
LogP2.68
Rot. Bonds7

About 2-[2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one

2-[2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one (PubChem CID 86824471) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-[2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-[2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
PubChem CID86824471
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name2-[2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
SMILESCCCCN(C)CC1CCN(C(=O)Cn2nc(C)c3ccccc3c2=O)CC1
InChIInChI=1S/C22H32N4O2/c1-4-5-12-24(3)15-18-10-13-25(14-11-18)21(27)16-26-22(28)20-9-7-6-8-19(20)17(2)23-26/h6-9,18H,4-5,10-16H2,1-3H3
InChIKeyHSPRWUDWBKOCEE-UHFFFAOYSA-N
XLogP2.68
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one
CID 56817728
2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 95724840
2-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 56704664
4-methyl-2-[2-oxo-2-(4-pyridin-4-yloxypiperidin-1-yl)ethyl]phthalazin-1-one
CID 70743963
2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one
CID 110884426
2-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 96512933
2-[2-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 42193362
1-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]piperidine-3-carboxamide
CID 51075869
2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 70737171
2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 16670594
4-methyl-2-(2-oxopropyl)phthalazin-1-one
CID 58973560
(2-bromophenyl)-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 87011264

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
The IUPAC name of 2-[2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one (CID 86824471) is 2-[2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one.
What is the SMILES notation for 2-[2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
The canonical SMILES for 2-[2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one is CCCCN(C)CC1CCN(C(=O)Cn2nc(C)c3ccccc3c2=O)CC1.
What is the InChIKey of 2-[2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
The InChIKey is HSPRWUDWBKOCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-4-5-12-24(3)15-18-10-13-25(14-11-18)21(27)16-26-22(28)20-9-7-6-8-19(20)17(2)23-26/h6-9,18H,4-5,10-16H2,1-3H3.
What are the key properties of 2-[2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
2-[2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one has a molecular weight of 384.52 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one is sourced from PubChem (CID 86824471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).