2-[(4-methylphenyl)methyl]-4-piperazin-1-yl-1,3-dihydroisoindole

C20H25N3 — CID 94778572

IUPAC2-[(4-methylphenyl)methyl]-4-piperazin-1-yl-1,3-dihydroisoindole
SMILESCc1ccc(CN2Cc3cccc(N4CCNCC4)c3C2)cc1
InChIInChI=1S/C20H25N3/c1-16-5-7-17(8-6-16)13-22-14-18-3-2-4-20(19(18)15-22)23-11-9-21-10-12-23/h2-8,21H,9-15H2,1H3
InChIKeyVMVBRFBNDZWLCT-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.92
Rot. Bonds3

About 2-[(4-methylphenyl)methyl]-4-piperazin-1-yl-1,3-dihydroisoindole

2-[(4-methylphenyl)methyl]-4-piperazin-1-yl-1,3-dihydroisoindole (PubChem CID 94778572) has the molecular formula C20H25N3 and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-4-piperazin-1-yl-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-4-piperazin-1-yl-1,3-dihydroisoindole
PubChem CID94778572
Molecular FormulaC20H25N3
Molecular Weight307.44 g/mol
Exact Mass307.20
IUPAC Name2-[(4-methylphenyl)methyl]-4-piperazin-1-yl-1,3-dihydroisoindole
SMILESCc1ccc(CN2Cc3cccc(N4CCNCC4)c3C2)cc1
InChIInChI=1S/C20H25N3/c1-16-5-7-17(8-6-16)13-22-14-18-3-2-4-20(19(18)15-22)23-11-9-21-10-12-23/h2-8,21H,9-15H2,1H3
InChIKeyVMVBRFBNDZWLCT-UHFFFAOYSA-N
XLogP2.92
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-4-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)butan-1-amine
CID 82163593
1-[(4-methylphenyl)methyl]-5-piperazin-1-yl-3,4-dihydroquinazolin-2-one
CID 143078873
2-[2-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)ethoxy]ethanol
CID 82163580
1-(2-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine
CID 785695
1-(2-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine;dihydrobromide
CID 142643740
1-[(4-methylphenyl)methyl]imidazolidine
CID 118553690
2-benzyl-5-(4-ethylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline
CID 154455310
1-[(4-fluorophenyl)methyl]-3-methyl-5-piperazin-1-yl-4H-quinazolin-2-one;hydrochloride
CID 18444456
1-(7-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)piperazine
CID 22497211
1-(2-piperazin-1-ylphenyl)piperazine;hydrobromide
CID 118703673
2-(2-fluorophenyl)sulfonyl-4-piperazin-1-yl-1,3-dihydroisoindole
CID 142592131
1-(2-chlorophenyl)piperazine
CID 162116490

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-4-piperazin-1-yl-1,3-dihydroisoindole?
The IUPAC name of 2-[(4-methylphenyl)methyl]-4-piperazin-1-yl-1,3-dihydroisoindole (CID 94778572) is 2-[(4-methylphenyl)methyl]-4-piperazin-1-yl-1,3-dihydroisoindole.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-4-piperazin-1-yl-1,3-dihydroisoindole?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-4-piperazin-1-yl-1,3-dihydroisoindole is Cc1ccc(CN2Cc3cccc(N4CCNCC4)c3C2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-4-piperazin-1-yl-1,3-dihydroisoindole?
The InChIKey is VMVBRFBNDZWLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3/c1-16-5-7-17(8-6-16)13-22-14-18-3-2-4-20(19(18)15-22)23-11-9-21-10-12-23/h2-8,21H,9-15H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-4-piperazin-1-yl-1,3-dihydroisoindole?
2-[(4-methylphenyl)methyl]-4-piperazin-1-yl-1,3-dihydroisoindole has a molecular weight of 307.44 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-4-piperazin-1-yl-1,3-dihydroisoindole is sourced from PubChem (CID 94778572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).