(5S)-4-(1,3-benzodioxole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

C20H20N2O4 — CID 96574586

IUPAC(5S)-4-(1,3-benzodioxole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
SMILESCc1ccc(N2C[C@H](C)N(C(=O)c3ccc4c(c3)OCO4)CC2=O)cc1
InChIInChI=1S/C20H20N2O4/c1-13-3-6-16(7-4-13)22-10-14(2)21(11-19(22)23)20(24)15-5-8-17-18(9-15)26-12-25-17/h3-9,14H,10-12H2,1-2H3/t14-/m0/s1
InChIKeyVKPNGFXJYKJSMM-AWEZNQCLSA-N
MW352.39 g/mol
LogP2.60
Rot. Bonds2

About (5S)-4-(1,3-benzodioxole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

(5S)-4-(1,3-benzodioxole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one (PubChem CID 96574586) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (5S)-4-(1,3-benzodioxole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one.

Molecular Properties

Compound Name(5S)-4-(1,3-benzodioxole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
PubChem CID96574586
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(5S)-4-(1,3-benzodioxole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
SMILESCc1ccc(N2C[C@H](C)N(C(=O)c3ccc4c(c3)OCO4)CC2=O)cc1
InChIInChI=1S/C20H20N2O4/c1-13-3-6-16(7-4-13)22-10-14(2)21(11-19(22)23)20(24)15-5-8-17-18(9-15)26-12-25-17/h3-9,14H,10-12H2,1-2H3/t14-/m0/s1
InChIKeyVKPNGFXJYKJSMM-AWEZNQCLSA-N
XLogP2.60
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-4-(2-methoxypyridine-4-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96582112
(5S)-4-(2-acetylbenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96577871
(5S)-4-(cyclopropanecarbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96576154
(5R)-4-[2-(1,3-benzodioxol-5-yloxy)acetyl]-5-methyl-1-phenylpiperazin-2-one
CID 96582385
4-(1,3-benzodioxole-5-carbonyl)-3-methyl-1-phenylpiperazin-2-one
CID 24716700
1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone
CID 64980042
(5R)-5-methyl-1-(4-methylphenyl)-4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-2-one
CID 96577215
4-(cyclopentanecarbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 70743002
(5R)-5-methyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-(4-methylphenyl)piperazin-2-one
CID 96579575
1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110635928
(5R)-4-[2-(3-hydroxyphenyl)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96580506
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498

Frequently Asked Questions

What is the IUPAC name of (5S)-4-(1,3-benzodioxole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one?
The IUPAC name of (5S)-4-(1,3-benzodioxole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one (CID 96574586) is (5S)-4-(1,3-benzodioxole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one.
What is the SMILES notation for (5S)-4-(1,3-benzodioxole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one?
The canonical SMILES for (5S)-4-(1,3-benzodioxole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one is Cc1ccc(N2C[C@H](C)N(C(=O)c3ccc4c(c3)OCO4)CC2=O)cc1.
What is the InChIKey of (5S)-4-(1,3-benzodioxole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one?
The InChIKey is VKPNGFXJYKJSMM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13-3-6-16(7-4-13)22-10-14(2)21(11-19(22)23)20(24)15-5-8-17-18(9-15)26-12-25-17/h3-9,14H,10-12H2,1-2H3/t14-/m0/s1.
What are the key properties of (5S)-4-(1,3-benzodioxole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one?
(5S)-4-(1,3-benzodioxole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one has a molecular weight of 352.39 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(1,3-benzodioxole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one is sourced from PubChem (CID 96574586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).