2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]hexyl]isoindole-1,3-dione

C25H30ClN3O2 — CID 127029189

IUPAC2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]hexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H30ClN3O2/c26-21-11-9-20(10-12-21)19-28-17-15-27(16-18-28)13-5-1-2-6-14-29-24(30)22-7-3-4-8-23(22)25(29)31/h3-4,7-12H,1-2,5-6,13-19H2
InChIKeyVWSOYXAHYPSVHM-UHFFFAOYSA-N
MW439.99 g/mol
LogP4.31
Rot. Bonds9

About 2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]hexyl]isoindole-1,3-dione

2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]hexyl]isoindole-1,3-dione (PubChem CID 127029189) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is 2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]hexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]hexyl]isoindole-1,3-dione
PubChem CID127029189
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC Name2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]hexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H30ClN3O2/c26-21-11-9-20(10-12-21)19-28-17-15-27(16-18-28)13-5-1-2-6-14-29-24(30)22-7-3-4-8-23(22)25(29)31/h3-4,7-12H,1-2,5-6,13-19H2
InChIKeyVWSOYXAHYPSVHM-UHFFFAOYSA-N
XLogP4.31
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 54.31
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-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]hexyl]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
N-(4-Chloro-4-oxobutyl)phthalimide
CID 594886
(4-chlorophenyl)-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]methanone
CID 489810
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]hexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]hexyl]isoindole-1,3-dione (CID 127029189) is 2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]hexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]hexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]hexyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCCN1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]hexyl]isoindole-1,3-dione?
The InChIKey is VWSOYXAHYPSVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c26-21-11-9-20(10-12-21)19-28-17-15-27(16-18-28)13-5-1-2-6-14-29-24(30)22-7-3-4-8-23(22)25(29)31/h3-4,7-12H,1-2,5-6,13-19H2.
What are the key properties of 2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]hexyl]isoindole-1,3-dione?
2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]hexyl]isoindole-1,3-dione has a molecular weight of 439.99 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]hexyl]isoindole-1,3-dione is sourced from PubChem (CID 127029189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).