3-[[3-chloro-4-(4-piperidin-4-ylpiperidin-1-yl)phenyl]methyl]piperidine-2,6-dione

C22H30ClN3O2 — CID 165007017

IUPAC3-[[3-chloro-4-(4-piperidin-4-ylpiperidin-1-yl)phenyl]methyl]piperidine-2,6-dione
SMILESO=C1CCC(Cc2ccc(N3CCC(C4CCNCC4)CC3)c(Cl)c2)C(=O)N1
InChIInChI=1S/C22H30ClN3O2/c23-19-14-15(13-18-2-4-21(27)25-22(18)28)1-3-20(19)26-11-7-17(8-12-26)16-5-9-24-10-6-16/h1,3,14,16-18,24H,2,4-13H2,(H,25,27,28)
InChIKeyQIJSNUDGHVZOIQ-UHFFFAOYSA-N
MW403.95 g/mol
LogP3.15
Rot. Bonds4

About 3-[[3-chloro-4-(4-piperidin-4-ylpiperidin-1-yl)phenyl]methyl]piperidine-2,6-dione

3-[[3-chloro-4-(4-piperidin-4-ylpiperidin-1-yl)phenyl]methyl]piperidine-2,6-dione (PubChem CID 165007017) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is 3-[[3-chloro-4-(4-piperidin-4-ylpiperidin-1-yl)phenyl]methyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[[3-chloro-4-(4-piperidin-4-ylpiperidin-1-yl)phenyl]methyl]piperidine-2,6-dione
PubChem CID165007017
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Name3-[[3-chloro-4-(4-piperidin-4-ylpiperidin-1-yl)phenyl]methyl]piperidine-2,6-dione
SMILESO=C1CCC(Cc2ccc(N3CCC(C4CCNCC4)CC3)c(Cl)c2)C(=O)N1
InChIInChI=1S/C22H30ClN3O2/c23-19-14-15(13-18-2-4-21(27)25-22(18)28)1-3-20(19)26-11-7-17(8-12-26)16-5-9-24-10-6-16/h1,3,14,16-18,24H,2,4-13H2,(H,25,27,28)
InChIKeyQIJSNUDGHVZOIQ-UHFFFAOYSA-N
XLogP3.15
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-(4-piperidin-4-ylpiperidin-1-yl)phenyl]methyl]piperidine-2,6-dione?
The IUPAC name of 3-[[3-chloro-4-(4-piperidin-4-ylpiperidin-1-yl)phenyl]methyl]piperidine-2,6-dione (CID 165007017) is 3-[[3-chloro-4-(4-piperidin-4-ylpiperidin-1-yl)phenyl]methyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[[3-chloro-4-(4-piperidin-4-ylpiperidin-1-yl)phenyl]methyl]piperidine-2,6-dione?
The canonical SMILES for 3-[[3-chloro-4-(4-piperidin-4-ylpiperidin-1-yl)phenyl]methyl]piperidine-2,6-dione is O=C1CCC(Cc2ccc(N3CCC(C4CCNCC4)CC3)c(Cl)c2)C(=O)N1.
What is the InChIKey of 3-[[3-chloro-4-(4-piperidin-4-ylpiperidin-1-yl)phenyl]methyl]piperidine-2,6-dione?
The InChIKey is QIJSNUDGHVZOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O2/c23-19-14-15(13-18-2-4-21(27)25-22(18)28)1-3-20(19)26-11-7-17(8-12-26)16-5-9-24-10-6-16/h1,3,14,16-18,24H,2,4-13H2,(H,25,27,28).
What are the key properties of 3-[[3-chloro-4-(4-piperidin-4-ylpiperidin-1-yl)phenyl]methyl]piperidine-2,6-dione?
3-[[3-chloro-4-(4-piperidin-4-ylpiperidin-1-yl)phenyl]methyl]piperidine-2,6-dione has a molecular weight of 403.95 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-(4-piperidin-4-ylpiperidin-1-yl)phenyl]methyl]piperidine-2,6-dione is sourced from PubChem (CID 165007017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).