5-(dimethylamino)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione

C25H32N4O3 — CID 44598685

IUPAC5-(dimethylamino)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESCOc1ccccc1N1CCN(CCCCN2C(=O)c3ccc(N(C)C)cc3C2=O)CC1
InChIInChI=1S/C25H32N4O3/c1-26(2)19-10-11-20-21(18-19)25(31)29(24(20)30)13-7-6-12-27-14-16-28(17-15-27)22-8-4-5-9-23(22)32-3/h4-5,8-11,18H,6-7,12-17H2,1-3H3
InChIKeyXPOCPUSKJUTHOU-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.96
Rot. Bonds8

About 5-(dimethylamino)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione

5-(dimethylamino)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 44598685) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 5-(dimethylamino)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-(dimethylamino)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
PubChem CID44598685
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name5-(dimethylamino)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESCOc1ccccc1N1CCN(CCCCN2C(=O)c3ccc(N(C)C)cc3C2=O)CC1
InChIInChI=1S/C25H32N4O3/c1-26(2)19-10-11-20-21(18-19)25(31)29(24(20)30)13-7-6-12-27-14-16-28(17-15-27)22-8-4-5-9-23(22)32-3/h4-5,8-11,18H,6-7,12-17H2,1-3H3
InChIKeyXPOCPUSKJUTHOU-UHFFFAOYSA-N
XLogP2.96
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 5-(dimethylamino)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione (CID 44598685) is 5-(dimethylamino)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 5-(dimethylamino)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 5-(dimethylamino)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione is COc1ccccc1N1CCN(CCCCN2C(=O)c3ccc(N(C)C)cc3C2=O)CC1.
What is the InChIKey of 5-(dimethylamino)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is XPOCPUSKJUTHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-26(2)19-10-11-20-21(18-19)25(31)29(24(20)30)13-7-6-12-27-14-16-28(17-15-27)22-8-4-5-9-23(22)32-3/h4-5,8-11,18H,6-7,12-17H2,1-3H3.
What are the key properties of 5-(dimethylamino)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
5-(dimethylamino)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 436.56 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 44598685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).