1-(3-bromophenyl)-6-propan-2-yl-3-propylpiperazine-2,5-dione

C16H21BrN2O2 — CID 64961542

IUPAC1-(3-bromophenyl)-6-propan-2-yl-3-propylpiperazine-2,5-dione
SMILESCCCC1NC(=O)C(C(C)C)N(c2cccc(Br)c2)C1=O
InChIInChI=1S/C16H21BrN2O2/c1-4-6-13-16(21)19(12-8-5-7-11(17)9-12)14(10(2)3)15(20)18-13/h5,7-10,13-14H,4,6H2,1-3H3,(H,18,20)
InChIKeyYNWHDDUTJSWPFM-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.11
Rot. Bonds4

About 1-(3-bromophenyl)-6-propan-2-yl-3-propylpiperazine-2,5-dione

1-(3-bromophenyl)-6-propan-2-yl-3-propylpiperazine-2,5-dione (PubChem CID 64961542) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-(3-bromophenyl)-6-propan-2-yl-3-propylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(3-bromophenyl)-6-propan-2-yl-3-propylpiperazine-2,5-dione
PubChem CID64961542
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name1-(3-bromophenyl)-6-propan-2-yl-3-propylpiperazine-2,5-dione
SMILESCCCC1NC(=O)C(C(C)C)N(c2cccc(Br)c2)C1=O
InChIInChI=1S/C16H21BrN2O2/c1-4-6-13-16(21)19(12-8-5-7-11(17)9-12)14(10(2)3)15(20)18-13/h5,7-10,13-14H,4,6H2,1-3H3,(H,18,20)
InChIKeyYNWHDDUTJSWPFM-UHFFFAOYSA-N
XLogP3.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-6-propan-2-yl-3-propylpiperazine-2,5-dione?
The IUPAC name of 1-(3-bromophenyl)-6-propan-2-yl-3-propylpiperazine-2,5-dione (CID 64961542) is 1-(3-bromophenyl)-6-propan-2-yl-3-propylpiperazine-2,5-dione.
What is the SMILES notation for 1-(3-bromophenyl)-6-propan-2-yl-3-propylpiperazine-2,5-dione?
The canonical SMILES for 1-(3-bromophenyl)-6-propan-2-yl-3-propylpiperazine-2,5-dione is CCCC1NC(=O)C(C(C)C)N(c2cccc(Br)c2)C1=O.
What is the InChIKey of 1-(3-bromophenyl)-6-propan-2-yl-3-propylpiperazine-2,5-dione?
The InChIKey is YNWHDDUTJSWPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-4-6-13-16(21)19(12-8-5-7-11(17)9-12)14(10(2)3)15(20)18-13/h5,7-10,13-14H,4,6H2,1-3H3,(H,18,20).
What are the key properties of 1-(3-bromophenyl)-6-propan-2-yl-3-propylpiperazine-2,5-dione?
1-(3-bromophenyl)-6-propan-2-yl-3-propylpiperazine-2,5-dione has a molecular weight of 353.26 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-6-propan-2-yl-3-propylpiperazine-2,5-dione is sourced from PubChem (CID 64961542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).