ethane;ethene;2-methyl-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole

C18H31N3 — CID 143655183

IUPACethane;ethene;2-methyl-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole
SMILESC=C.CC.CN1CCN(c2ccc3c(c2)CN(C)C3)CC1
InChIInChI=1S/C14H21N3.C2H6.C2H4/c1-15-5-7-17(8-6-15)14-4-3-12-10-16(2)11-13(12)9-14;2*1-2/h3-4,9H,5-8,10-11H2,1-2H3;1-2H3;1-2H2
InChIKeyWFNXCSGFELKTCW-UHFFFAOYSA-N
MW289.47 g/mol
LogP3.21
Rot. Bonds1

About ethane;ethene;2-methyl-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole

ethane;ethene;2-methyl-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole (PubChem CID 143655183) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is ethane;ethene;2-methyl-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole.

Molecular Properties

Compound Nameethane;ethene;2-methyl-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole
PubChem CID143655183
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Nameethane;ethene;2-methyl-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole
SMILESC=C.CC.CN1CCN(c2ccc3c(c2)CN(C)C3)CC1
InChIInChI=1S/C14H21N3.C2H6.C2H4/c1-15-5-7-17(8-6-15)14-4-3-12-10-16(2)11-13(12)9-14;2*1-2/h3-4,9H,5-8,10-11H2,1-2H3;1-2H3;1-2H2
InChIKeyWFNXCSGFELKTCW-UHFFFAOYSA-N
XLogP3.21
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 53.21
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-pyrrolidin-1-yl-1,3-dihydroisoindole
CID 168515104
2-(2-methylbutan-2-yl)-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole
CID 155719568
1-(3,4-dimethylphenyl)-4-methylpiperazine
CID 21363783
4-(4-methylpiperazin-1-yl)benzene-1,2-diol
CID 84676102
4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile
CID 21029583
ethane;1-methyl-4-(1-methylpyrrol-3-yl)piperazine
CID 91588083
(2-methyl-1,3-dihydroisoindol-5-yl)hydrazine
CID 55281459
1-(3,4-dimethoxyphenyl)-4-methylpiperazine
CID 21363782
2,7-bis(4-methylpiperazin-1-yl)fluoren-9-one
CID 57403295
1-(3-ethenylphenyl)-4-methylpiperazine
CID 123546085
1-[4-(bromomethyl)phenyl]-4-methylpiperazine
CID 106548265
1-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-methylpiperazine
CID 163230338

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;2-methyl-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole?
The IUPAC name of ethane;ethene;2-methyl-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole (CID 143655183) is ethane;ethene;2-methyl-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole.
What is the SMILES notation for ethane;ethene;2-methyl-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole?
The canonical SMILES for ethane;ethene;2-methyl-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole is C=C.CC.CN1CCN(c2ccc3c(c2)CN(C)C3)CC1.
What is the InChIKey of ethane;ethene;2-methyl-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole?
The InChIKey is WFNXCSGFELKTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3.C2H6.C2H4/c1-15-5-7-17(8-6-15)14-4-3-12-10-16(2)11-13(12)9-14;2*1-2/h3-4,9H,5-8,10-11H2,1-2H3;1-2H3;1-2H2.
What are the key properties of ethane;ethene;2-methyl-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole?
ethane;ethene;2-methyl-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole has a molecular weight of 289.47 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;2-methyl-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole is sourced from PubChem (CID 143655183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).