2-(2-methylbutan-2-yl)-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole

C18H29N3 — CID 155719568

IUPAC2-(2-methylbutan-2-yl)-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole
SMILESCCC(C)(C)N1Cc2ccc(N3CCN(C)CC3)cc2C1
InChIInChI=1S/C18H29N3/c1-5-18(2,3)21-13-15-6-7-17(12-16(15)14-21)20-10-8-19(4)9-11-20/h6-7,12H,5,8-11,13-14H2,1-4H3
InChIKeyWUNTXBQXHVJTOU-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.94
Rot. Bonds3

About 2-(2-methylbutan-2-yl)-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole

2-(2-methylbutan-2-yl)-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole (PubChem CID 155719568) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yl)-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(2-methylbutan-2-yl)-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole
PubChem CID155719568
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name2-(2-methylbutan-2-yl)-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole
SMILESCCC(C)(C)N1Cc2ccc(N3CCN(C)CC3)cc2C1
InChIInChI=1S/C18H29N3/c1-5-18(2,3)21-13-15-6-7-17(12-16(15)14-21)20-10-8-19(4)9-11-20/h6-7,12H,5,8-11,13-14H2,1-4H3
InChIKeyWUNTXBQXHVJTOU-UHFFFAOYSA-N
XLogP2.94
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

ethane;ethene;2-methyl-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole
CID 143655183
2-methyl-5-pyrrolidin-1-yl-1,3-dihydroisoindole
CID 168515104
2-ethyl-5-(4-methylpiperazin-1-yl)aniline
CID 39244247
1-(3,4-dimethylphenyl)-4-methylpiperazine
CID 21363783
1-(4-tert-butyl-3-ethoxyphenyl)-4-methylpiperazine
CID 90381204
1-(3-ethyl-4-methylphenyl)-4-methylpiperazine
CID 142939329
1-(2-methylbutan-2-yl)-4-(6-methyl-3-pyridinyl)piperazine
CID 155260618
1-(4-ethyl-3-fluorophenyl)-4-methylpiperazine
CID 70652464
4-(4-methylpiperazin-1-yl)benzene-1,2-diol
CID 84676102
4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile
CID 21029583
1-[2-amino-4-(4-methylpiperazin-1-yl)phenoxy]-2-methylpropan-2-ol
CID 171062830
2-methyl-N-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]propan-2-amine
CID 62285764

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-yl)-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole?
The IUPAC name of 2-(2-methylbutan-2-yl)-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole (CID 155719568) is 2-(2-methylbutan-2-yl)-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole.
What is the SMILES notation for 2-(2-methylbutan-2-yl)-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole?
The canonical SMILES for 2-(2-methylbutan-2-yl)-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole is CCC(C)(C)N1Cc2ccc(N3CCN(C)CC3)cc2C1.
What is the InChIKey of 2-(2-methylbutan-2-yl)-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole?
The InChIKey is WUNTXBQXHVJTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-5-18(2,3)21-13-15-6-7-17(12-16(15)14-21)20-10-8-19(4)9-11-20/h6-7,12H,5,8-11,13-14H2,1-4H3.
What are the key properties of 2-(2-methylbutan-2-yl)-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole?
2-(2-methylbutan-2-yl)-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole has a molecular weight of 287.45 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-yl)-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole is sourced from PubChem (CID 155719568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).