2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione

C24H27N3O3 — CID 8641971

IUPAC2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESCc1ccccc1CN1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C24H27N3O3/c1-18-7-2-3-8-19(18)17-25-13-15-26(16-14-25)22(28)11-6-12-27-23(29)20-9-4-5-10-21(20)24(27)30/h2-5,7-10H,6,11-17H2,1H3
InChIKeyJWMSMAJKVUDKCU-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.72
Rot. Bonds6

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

2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (PubChem CID 8641971) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
PubChem CID8641971
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESCc1ccccc1CN1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C24H27N3O3/c1-18-7-2-3-8-19(18)17-25-13-15-26(16-14-25)22(28)11-6-12-27-23(29)20-9-4-5-10-21(20)24(27)30/h2-5,7-10H,6,11-17H2,1H3
InChIKeyJWMSMAJKVUDKCU-UHFFFAOYSA-N
XLogP2.72
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.72
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-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-4H-isoquinoline-1,3-dione
CID 9162653
2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione
CID 3365710
5-methyl-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 39713096
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 19325444
2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536789
2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536794
2-[4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 108569620
2-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 19572432
2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108534445
2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione
CID 29230770
N-butan-2-yl-2-[4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazin-1-yl]acetamide
CID 55563654

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (CID 8641971) is 2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is Cc1ccccc1CN1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is JWMSMAJKVUDKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-18-7-2-3-8-19(18)17-25-13-15-26(16-14-25)22(28)11-6-12-27-23(29)20-9-4-5-10-21(20)24(27)30/h2-5,7-10H,6,11-17H2,1H3.
What are the key properties of 2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 405.50 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 8641971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).