4-[3-(3-bromophenoxy)propanoyl]-3-methylpiperazine-2,6-dione

C14H15BrN2O4 — CID 66061582

IUPAC4-[3-(3-bromophenoxy)propanoyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)CCOc1cccc(Br)c1
InChIInChI=1S/C14H15BrN2O4/c1-9-14(20)16-12(18)8-17(9)13(19)5-6-21-11-4-2-3-10(15)7-11/h2-4,7,9H,5-6,8H2,1H3,(H,16,18,20)
InChIKeyLXHLUZLIKKVGTQ-UHFFFAOYSA-N
MW355.19 g/mol
LogP1.09
Rot. Bonds4

About 4-[3-(3-bromophenoxy)propanoyl]-3-methylpiperazine-2,6-dione

4-[3-(3-bromophenoxy)propanoyl]-3-methylpiperazine-2,6-dione (PubChem CID 66061582) has the molecular formula C14H15BrN2O4 and a molecular weight of 355.19 g/mol. Its IUPAC name is 4-[3-(3-bromophenoxy)propanoyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-(3-bromophenoxy)propanoyl]-3-methylpiperazine-2,6-dione
PubChem CID66061582
Molecular FormulaC14H15BrN2O4
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Name4-[3-(3-bromophenoxy)propanoyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)CCOc1cccc(Br)c1
InChIInChI=1S/C14H15BrN2O4/c1-9-14(20)16-12(18)8-17(9)13(19)5-6-21-11-4-2-3-10(15)7-11/h2-4,7,9H,5-6,8H2,1H3,(H,16,18,20)
InChIKeyLXHLUZLIKKVGTQ-UHFFFAOYSA-N
XLogP1.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromobenzoyl)-3-methylpiperazine-2,6-dione
CID 66061547
3-methyl-4-[3-(3-methylphenyl)propanoyl]piperazine-2,6-dione
CID 66062306
3-(3-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60629350
4-[3-(2-hydroxyphenyl)propanoyl]-3-methylpiperazine-2,6-dione
CID 66061914
4-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpiperazine-2,6-dione
CID 66062330
3-(3-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103745654
3-methyl-4-propanoylpiperazine-2,6-dione
CID 66061335
4-[3-(4-chlorophenyl)sulfanylpropanoyl]-3-methylpiperazine-2,6-dione
CID 66063090
3-methyl-4-[2-(2-methylphenoxy)acetyl]piperazine-2,6-dione
CID 66061538
1-[3-(3-bromophenoxy)propanoyl]piperidine-4-carboxylic acid
CID 43238981
4-[3-(3-chlorophenoxy)propanoyl]piperazine-2,6-dione
CID 66083524
4-[3-(3-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid
CID 78979907

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromophenoxy)propanoyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[3-(3-bromophenoxy)propanoyl]-3-methylpiperazine-2,6-dione (CID 66061582) is 4-[3-(3-bromophenoxy)propanoyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[3-(3-bromophenoxy)propanoyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[3-(3-bromophenoxy)propanoyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)CCOc1cccc(Br)c1.
What is the InChIKey of 4-[3-(3-bromophenoxy)propanoyl]-3-methylpiperazine-2,6-dione?
The InChIKey is LXHLUZLIKKVGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4/c1-9-14(20)16-12(18)8-17(9)13(19)5-6-21-11-4-2-3-10(15)7-11/h2-4,7,9H,5-6,8H2,1H3,(H,16,18,20).
What are the key properties of 4-[3-(3-bromophenoxy)propanoyl]-3-methylpiperazine-2,6-dione?
4-[3-(3-bromophenoxy)propanoyl]-3-methylpiperazine-2,6-dione has a molecular weight of 355.19 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromophenoxy)propanoyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66061582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).