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

C21H29N3O3 — CID 134061254

IUPAC5-methyl-2-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)N(CCCC(=O)N1CCN(CC(C)C)CC1)C2=O
InChIInChI=1S/C21H29N3O3/c1-15(2)14-22-9-11-23(12-10-22)19(25)5-4-8-24-20(26)17-7-6-16(3)13-18(17)21(24)27/h6-7,13,15H,4-5,8-12,14H2,1-3H3
InChIKeyBXKLMXMYLNIQKX-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.17
Rot. Bonds6

About 5-methyl-2-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione

5-methyl-2-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (PubChem CID 134061254) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 5-methyl-2-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
PubChem CID134061254
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name5-methyl-2-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)N(CCCC(=O)N1CCN(CC(C)C)CC1)C2=O
InChIInChI=1S/C21H29N3O3/c1-15(2)14-22-9-11-23(12-10-22)19(25)5-4-8-24-20(26)17-7-6-16(3)13-18(17)21(24)27/h6-7,13,15H,4-5,8-12,14H2,1-3H3
InChIKeyBXKLMXMYLNIQKX-UHFFFAOYSA-N
XLogP2.17
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.17
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-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-4-oxobutyl]-5-methylisoindole-1,3-dione
CID 55901271
5-methyl-2-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192106
5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 108536809
5-bromo-2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 39571359
2-[4-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]piperazin-1-yl]-N-propylacetamide
CID 55376897
2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methylisoindole-1,3-dione
CID 27896241
5-bromo-2-[4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 25398346
5-methyl-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192239
2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 8641971
N-butan-2-yl-2-[4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazin-1-yl]acetamide
CID 55563654
5-bromo-2-[3-[4-(4-methylpentanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 55922516
2-[4-(4-butanoylpiperazin-1-yl)-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108569651

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 5-methyl-2-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (CID 134061254) is 5-methyl-2-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 5-methyl-2-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 5-methyl-2-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is Cc1ccc2c(c1)C(=O)N(CCCC(=O)N1CCN(CC(C)C)CC1)C2=O.
What is the InChIKey of 5-methyl-2-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is BXKLMXMYLNIQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-15(2)14-22-9-11-23(12-10-22)19(25)5-4-8-24-20(26)17-7-6-16(3)13-18(17)21(24)27/h6-7,13,15H,4-5,8-12,14H2,1-3H3.
What are the key properties of 5-methyl-2-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
5-methyl-2-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 371.48 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 134061254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).