2-[5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentyl]isoindole-1,3-dione

C24H28ClN3O2 — CID 127029188

IUPAC2-[5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H28ClN3O2/c25-20-10-8-19(9-11-20)18-27-16-14-26(15-17-27)12-4-1-5-13-28-23(29)21-6-2-3-7-22(21)24(28)30/h2-3,6-11H,1,4-5,12-18H2
InChIKeyCMWSAGVQJKCGDA-UHFFFAOYSA-N
MW425.96 g/mol
LogP3.92
Rot. Bonds8

About 2-[5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentyl]isoindole-1,3-dione

2-[5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentyl]isoindole-1,3-dione (PubChem CID 127029188) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is 2-[5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentyl]isoindole-1,3-dione
PubChem CID127029188
Molecular FormulaC24H28ClN3O2
Molecular Weight425.96 g/mol
Exact Mass425.19
IUPAC Name2-[5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H28ClN3O2/c25-20-10-8-19(9-11-20)18-27-16-14-26(15-17-27)12-4-1-5-13-28-23(29)21-6-2-3-7-22(21)24(28)30/h2-3,6-11H,1,4-5,12-18H2
InChIKeyCMWSAGVQJKCGDA-UHFFFAOYSA-N
XLogP3.92
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Benzyl-4-(3-chlorobenzoyl)piperazine
CID 720140
N-(3-Phenylallyl)phthalimide
CID 5389074
2-[2-(1-Methyl-piperidin-4-yl)-ethyl]-isoindole-1,3-dione
CID 15153354
2-[2-(1-Piperidinyl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 651476
2-Pyrrol4-[4-(2-chloro-phenyl)-piperazin-1-yl]-butylmorpho-isoindole-1,3-dione
CID 6425322
N-phenethyl phthalimide
CID 348641
4-(1,3-Dioxoisoindolin-2-yl)butanoyl chloride
CID 594886
N-[(3-chlorophenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2097228
2-[1-(3,4-dihydroisoquinolin-2(1H)-yl)-1-oxopropan-2-yl]-1H-isoindole-1,3(2H)-dione
CID 3134071
N-[(2-chlorophenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3990198
2-[1-oxo-1-(piperidin-1-yl)propan-2-yl]-1H-isoindole-1,3(2H)-dione
CID 660902
[4-(4-Chloro-benzoyl)-piperidin-1-yl]-phenyl-methanone
CID 1437817

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentyl]isoindole-1,3-dione (CID 127029188) is 2-[5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCN1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentyl]isoindole-1,3-dione?
The InChIKey is CMWSAGVQJKCGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2/c25-20-10-8-19(9-11-20)18-27-16-14-26(15-17-27)12-4-1-5-13-28-23(29)21-6-2-3-7-22(21)24(28)30/h2-3,6-11H,1,4-5,12-18H2.
What are the key properties of 2-[5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentyl]isoindole-1,3-dione?
2-[5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentyl]isoindole-1,3-dione has a molecular weight of 425.96 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentyl]isoindole-1,3-dione is sourced from PubChem (CID 127029188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).