3-[4-[[4-(chloromethyl)phenyl]methylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C21H22ClN3O2 — CID 151513636

IUPAC3-[4-[[4-(chloromethyl)phenyl]methylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(NCc4ccc(CCl)cc4)c3C2)C(=O)N1
InChIInChI=1S/C21H22ClN3O2/c22-10-14-4-6-15(7-5-14)11-23-18-3-1-2-16-12-25(13-17(16)18)19-8-9-20(26)24-21(19)27/h1-7,19,23H,8-13H2,(H,24,26,27)
InChIKeyPSZPUYYDMXTJIV-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.16
Rot. Bonds5

About 3-[4-[[4-(chloromethyl)phenyl]methylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[4-[[4-(chloromethyl)phenyl]methylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 151513636) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 3-[4-[[4-(chloromethyl)phenyl]methylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[4-(chloromethyl)phenyl]methylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID151513636
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name3-[4-[[4-(chloromethyl)phenyl]methylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(NCc4ccc(CCl)cc4)c3C2)C(=O)N1
InChIInChI=1S/C21H22ClN3O2/c22-10-14-4-6-15(7-5-14)11-23-18-3-1-2-16-12-25(13-17(16)18)19-8-9-20(26)24-21(19)27/h1-7,19,23H,8-13H2,(H,24,26,27)
InChIKeyPSZPUYYDMXTJIV-UHFFFAOYSA-N
XLogP3.16
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(methylamino)ethylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175697338
3-[4-(4-piperazin-1-ylbutylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 154639394
3-(4-propan-2-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
CID 130335320
(3R)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159987516
(3R)-3-[7-[[4-[(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140915059
3-[4-[14-(4-aminopiperidin-1-yl)sulfonyltetradecylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175804533
3-[4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176509524
3-[7-(2-chloroethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142407873
2-(2,6-dioxopiperidin-3-yl)-5-[(1,2,3,4-tetrahydroisoquinolin-5-ylamino)methyl]isoindole-1,3-dione
CID 167715697
(3S)-3-[7-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314503
3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175906632
3-[4-(3-aminopropoxy)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175855337

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(chloromethyl)phenyl]methylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[4-(chloromethyl)phenyl]methylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 151513636) is 3-[4-[[4-(chloromethyl)phenyl]methylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[4-(chloromethyl)phenyl]methylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[4-(chloromethyl)phenyl]methylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(NCc4ccc(CCl)cc4)c3C2)C(=O)N1.
What is the InChIKey of 3-[4-[[4-(chloromethyl)phenyl]methylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PSZPUYYDMXTJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c22-10-14-4-6-15(7-5-14)11-23-18-3-1-2-16-12-25(13-17(16)18)19-8-9-20(26)24-21(19)27/h1-7,19,23H,8-13H2,(H,24,26,27).
What are the key properties of 3-[4-[[4-(chloromethyl)phenyl]methylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[4-[[4-(chloromethyl)phenyl]methylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 383.88 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(chloromethyl)phenyl]methylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 151513636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).