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

C29H31N3O4 — CID 10323108

IUPAC2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1
InChIInChI=1S/C29H31N3O4/c1-35-27-11-5-4-10-26(27)31-19-17-30(18-20-31)16-6-7-21-36-23-14-12-22(13-15-23)32-28(33)24-8-2-3-9-25(24)29(32)34/h2-5,8-15H,6-7,16-21H2,1H3
InChIKeyKOELQFSWVJZXRL-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.48
Rot. Bonds9

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

2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione (PubChem CID 10323108) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione
PubChem CID10323108
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1
InChIInChI=1S/C29H31N3O4/c1-35-27-11-5-4-10-26(27)31-19-17-30(18-20-31)16-6-7-21-36-23-14-12-22(13-15-23)32-28(33)24-8-2-3-9-25(24)29(32)34/h2-5,8-15H,6-7,16-21H2,1H3
InChIKeyKOELQFSWVJZXRL-UHFFFAOYSA-N
XLogP4.48
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyphenyl)-4-[3-(4-phenylmethoxyphenoxy)propyl]piperazine
CID 139690645
[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanamine
CID 139749924
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]isoindole-1,3-dione
CID 19972356
3-[[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-1,1-dimethylurea
CID 44538852
7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4-phenylchromen-2-one
CID 56971557
2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one
CID 44582187
[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]phenyl]methyl carbamate
CID 44538760
2-[4-[2-(azepan-1-yl)ethoxy]phenyl]isoindole-1,3-dione
CID 168516681
methyl 4-hydroxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]benzoate
CID 139690579
1-(2-methoxyphenyl)-4-[4-[4-(tetrazol-2-ylmethyl)phenoxy]butyl]piperazine
CID 44538141
1-(2-methoxyphenyl)-4-[4-[4-[2-(5-methyltetrazol-5-yl)ethyl]phenoxy]butyl]piperazine
CID 66909941

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione (CID 10323108) is 2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione is COc1ccccc1N1CCN(CCCCOc2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1.
What is the InChIKey of 2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione?
The InChIKey is KOELQFSWVJZXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-35-27-11-5-4-10-26(27)31-19-17-30(18-20-31)16-6-7-21-36-23-14-12-22(13-15-23)32-28(33)24-8-2-3-9-25(24)29(32)34/h2-5,8-15H,6-7,16-21H2,1H3.
What are the key properties of 2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione?
2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione has a molecular weight of 485.58 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 10323108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).