3-(3-bromophenyl)-1,4-dicyclohexylpiperazine-2,5-dione

C22H29BrN2O2 — CID 5188396

IUPAC3-(3-bromophenyl)-1,4-dicyclohexylpiperazine-2,5-dione
SMILESO=C1C(c2cccc(Br)c2)N(C2CCCCC2)C(=O)CN1C1CCCCC1
InChIInChI=1S/C22H29BrN2O2/c23-17-9-7-8-16(14-17)21-22(27)24(18-10-3-1-4-11-18)15-20(26)25(21)19-12-5-2-6-13-19/h7-9,14,18-19,21H,1-6,10-13,15H2
InChIKeyOHJDUEFROIFLDV-UHFFFAOYSA-N
MW433.39 g/mol
LogP4.83
Rot. Bonds3

About 3-(3-bromophenyl)-1,4-dicyclohexylpiperazine-2,5-dione

3-(3-bromophenyl)-1,4-dicyclohexylpiperazine-2,5-dione (PubChem CID 5188396) has the molecular formula C22H29BrN2O2 and a molecular weight of 433.39 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1,4-dicyclohexylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-(3-bromophenyl)-1,4-dicyclohexylpiperazine-2,5-dione
PubChem CID5188396
Molecular FormulaC22H29BrN2O2
Molecular Weight433.39 g/mol
Exact Mass432.14
IUPAC Name3-(3-bromophenyl)-1,4-dicyclohexylpiperazine-2,5-dione
SMILESO=C1C(c2cccc(Br)c2)N(C2CCCCC2)C(=O)CN1C1CCCCC1
InChIInChI=1S/C22H29BrN2O2/c23-17-9-7-8-16(14-17)21-22(27)24(18-10-3-1-4-11-18)15-20(26)25(21)19-12-5-2-6-13-19/h7-9,14,18-19,21H,1-6,10-13,15H2
InChIKeyOHJDUEFROIFLDV-UHFFFAOYSA-N
XLogP4.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1,4-dicyclohexylpiperazine-2,5-dione?
The IUPAC name of 3-(3-bromophenyl)-1,4-dicyclohexylpiperazine-2,5-dione (CID 5188396) is 3-(3-bromophenyl)-1,4-dicyclohexylpiperazine-2,5-dione.
What is the SMILES notation for 3-(3-bromophenyl)-1,4-dicyclohexylpiperazine-2,5-dione?
The canonical SMILES for 3-(3-bromophenyl)-1,4-dicyclohexylpiperazine-2,5-dione is O=C1C(c2cccc(Br)c2)N(C2CCCCC2)C(=O)CN1C1CCCCC1.
What is the InChIKey of 3-(3-bromophenyl)-1,4-dicyclohexylpiperazine-2,5-dione?
The InChIKey is OHJDUEFROIFLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O2/c23-17-9-7-8-16(14-17)21-22(27)24(18-10-3-1-4-11-18)15-20(26)25(21)19-12-5-2-6-13-19/h7-9,14,18-19,21H,1-6,10-13,15H2.
What are the key properties of 3-(3-bromophenyl)-1,4-dicyclohexylpiperazine-2,5-dione?
3-(3-bromophenyl)-1,4-dicyclohexylpiperazine-2,5-dione has a molecular weight of 433.39 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1,4-dicyclohexylpiperazine-2,5-dione is sourced from PubChem (CID 5188396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).