3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-ethyl-3-phenylpiperidine-2,6-dione

C25H29BrN2O2 — CID 44580857

IUPAC3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-ethyl-3-phenylpiperidine-2,6-dione
SMILESCCN1C(=O)CCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1=O
InChIInChI=1S/C25H29BrN2O2/c1-2-28-23(29)12-15-25(24(28)30,20-6-4-3-5-7-20)21-13-16-27(17-14-21)18-19-8-10-22(26)11-9-19/h3-11,21H,2,12-18H2,1H3
InChIKeyCECRXMLWJJLMDJ-UHFFFAOYSA-N
MW469.42 g/mol
LogP4.77
Rot. Bonds5

About 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-ethyl-3-phenylpiperidine-2,6-dione

3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-ethyl-3-phenylpiperidine-2,6-dione (PubChem CID 44580857) has the molecular formula C25H29BrN2O2 and a molecular weight of 469.42 g/mol. Its IUPAC name is 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-ethyl-3-phenylpiperidine-2,6-dione.

Molecular Properties

Compound Name3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-ethyl-3-phenylpiperidine-2,6-dione
PubChem CID44580857
Molecular FormulaC25H29BrN2O2
Molecular Weight469.42 g/mol
Exact Mass468.14
IUPAC Name3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-ethyl-3-phenylpiperidine-2,6-dione
SMILESCCN1C(=O)CCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1=O
InChIInChI=1S/C25H29BrN2O2/c1-2-28-23(29)12-15-25(24(28)30,20-6-4-3-5-7-20)21-13-16-27(17-14-21)18-19-8-10-22(26)11-9-19/h3-11,21H,2,12-18H2,1H3
InChIKeyCECRXMLWJJLMDJ-UHFFFAOYSA-N
XLogP4.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-ethyl-3-phenylpiperidine-2,6-dione?
The IUPAC name of 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-ethyl-3-phenylpiperidine-2,6-dione (CID 44580857) is 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-ethyl-3-phenylpiperidine-2,6-dione.
What is the SMILES notation for 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-ethyl-3-phenylpiperidine-2,6-dione?
The canonical SMILES for 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-ethyl-3-phenylpiperidine-2,6-dione is CCN1C(=O)CCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1=O.
What is the InChIKey of 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-ethyl-3-phenylpiperidine-2,6-dione?
The InChIKey is CECRXMLWJJLMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O2/c1-2-28-23(29)12-15-25(24(28)30,20-6-4-3-5-7-20)21-13-16-27(17-14-21)18-19-8-10-22(26)11-9-19/h3-11,21H,2,12-18H2,1H3.
What are the key properties of 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-ethyl-3-phenylpiperidine-2,6-dione?
3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-ethyl-3-phenylpiperidine-2,6-dione has a molecular weight of 469.42 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-ethyl-3-phenylpiperidine-2,6-dione is sourced from PubChem (CID 44580857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).