2-[[2-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione

C33H31N3O3 — CID 139959099

IUPAC2-[[2-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione
SMILESCOc1ccccc1N1CCN(Cc2ccccc2-c2ccccc2CN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C33H31N3O3/c1-39-31-17-9-8-16-30(31)35-20-18-34(19-21-35)22-24-10-2-4-12-26(24)27-13-5-3-11-25(27)23-36-32(37)28-14-6-7-15-29(28)33(36)38/h2-17H,18-23H2,1H3
InChIKeyGKTYOOCGNGSSFV-UHFFFAOYSA-N
MW517.63 g/mol
LogP5.48
Rot. Bonds7

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

2-[[2-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 139959099) has the molecular formula C33H31N3O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[[2-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID139959099
Molecular FormulaC33H31N3O3
Molecular Weight517.63 g/mol
Exact Mass517.24
IUPAC Name2-[[2-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione
SMILESCOc1ccccc1N1CCN(Cc2ccccc2-c2ccccc2CN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C33H31N3O3/c1-39-31-17-9-8-16-30(31)35-20-18-34(19-21-35)22-24-10-2-4-12-26(24)27-13-5-3-11-25(27)23-36-32(37)28-14-6-7-15-29(28)33(36)38/h2-17H,18-23H2,1H3
InChIKeyGKTYOOCGNGSSFV-UHFFFAOYSA-N
XLogP5.48
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
1-[(3-ethynylazulen-1-yl)methyl]-4-(2-methoxyphenyl)piperazine
CID 71461481
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]isoindole-1,3-dione
CID 19972356
2-(1-benzothiophen-2-ylmethyl)-4-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 26360594
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 8687109
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 1375666
1-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]indole-2,3-dione;dihydrochloride
CID 23363958
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione;trihydrochloride
CID 141131437
2-[(2-fluoro-3-methoxyphenyl)methyl]isoindole-1,3-dione
CID 59479327
1-(2-ethoxyphenyl)-4-[(2-phenylphenyl)methyl]piperazine
CID 71678171
2-[(2-fluorophenyl)methyl]-4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 26396853
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
CID 42381762

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione (CID 139959099) is 2-[[2-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione is COc1ccccc1N1CCN(Cc2ccccc2-c2ccccc2CN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[[2-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is GKTYOOCGNGSSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O3/c1-39-31-17-9-8-16-30(31)35-20-18-34(19-21-35)22-24-10-2-4-12-26(24)27-13-5-3-11-25(27)23-36-32(37)28-14-6-7-15-29(28)33(36)38/h2-17H,18-23H2,1H3.
What are the key properties of 2-[[2-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione?
2-[[2-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 517.63 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 139959099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).