2-[4-methyl-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione

C27H33N3O3 — CID 110658203

IUPAC2-[4-methyl-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione
SMILESCC(C)CC(C(=O)N1CCN(CCc2ccccc2)C(C)C1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H33N3O3/c1-19(2)17-24(30-25(31)22-11-7-8-12-23(22)26(30)32)27(33)29-16-15-28(20(3)18-29)14-13-21-9-5-4-6-10-21/h4-12,19-20,24H,13-18H2,1-3H3
InChIKeyJQZWMBKSWBVNPX-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.47
Rot. Bonds7

About 2-[4-methyl-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione

2-[4-methyl-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione (PubChem CID 110658203) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-[4-methyl-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-methyl-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione
PubChem CID110658203
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name2-[4-methyl-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione
SMILESCC(C)CC(C(=O)N1CCN(CCc2ccccc2)C(C)C1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H33N3O3/c1-19(2)17-24(30-25(31)22-11-7-8-12-23(22)26(30)32)27(33)29-16-15-28(20(3)18-29)14-13-21-9-5-4-6-10-21/h4-12,19-20,24H,13-18H2,1-3H3
InChIKeyJQZWMBKSWBVNPX-UHFFFAOYSA-N
XLogP3.47
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3,4-dihydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 72591163
2-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 118729481
2-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]isoindole-1,3-dione
CID 740431
[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 110658125
2-[4-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopentan-2-yl]isoindole-1,3-dione
CID 110838972
1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110658208
[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 110658199
[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 110658186
1-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110393954
2-(4-methoxyphenyl)-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 110658153
(3,4-difluorophenyl)-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]methanone
CID 110658185
(3,4-dichlorophenyl)-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]methanone
CID 110658142

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-methyl-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione (CID 110658203) is 2-[4-methyl-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-methyl-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-methyl-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione is CC(C)CC(C(=O)N1CCN(CCc2ccccc2)C(C)C1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-methyl-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione?
The InChIKey is JQZWMBKSWBVNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-19(2)17-24(30-25(31)22-11-7-8-12-23(22)26(30)32)27(33)29-16-15-28(20(3)18-29)14-13-21-9-5-4-6-10-21/h4-12,19-20,24H,13-18H2,1-3H3.
What are the key properties of 2-[4-methyl-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione?
2-[4-methyl-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione has a molecular weight of 447.58 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 110658203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).