1-(3-bromophenyl)-4-(cyclobutanecarbonyl)-3-methylpiperazin-2-one

C16H19BrN2O2 — CID 46743928

IUPAC1-(3-bromophenyl)-4-(cyclobutanecarbonyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)N(c2cccc(Br)c2)CCN1C(=O)C1CCC1
InChIInChI=1S/C16H19BrN2O2/c1-11-15(20)19(14-7-3-6-13(17)10-14)9-8-18(11)16(21)12-4-2-5-12/h3,6-7,10-12H,2,4-5,8-9H2,1H3
InChIKeyBCVAEEOIVZIUOE-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.81
Rot. Bonds2

About 1-(3-bromophenyl)-4-(cyclobutanecarbonyl)-3-methylpiperazin-2-one

1-(3-bromophenyl)-4-(cyclobutanecarbonyl)-3-methylpiperazin-2-one (PubChem CID 46743928) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-(cyclobutanecarbonyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-4-(cyclobutanecarbonyl)-3-methylpiperazin-2-one
PubChem CID46743928
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name1-(3-bromophenyl)-4-(cyclobutanecarbonyl)-3-methylpiperazin-2-one
SMILESCC1C(=O)N(c2cccc(Br)c2)CCN1C(=O)C1CCC1
InChIInChI=1S/C16H19BrN2O2/c1-11-15(20)19(14-7-3-6-13(17)10-14)9-8-18(11)16(21)12-4-2-5-12/h3,6-7,10-12H,2,4-5,8-9H2,1H3
InChIKeyBCVAEEOIVZIUOE-UHFFFAOYSA-N
XLogP2.81
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4-(cyclobutanecarbonyl)-3-methylpiperazin-2-one?
The IUPAC name of 1-(3-bromophenyl)-4-(cyclobutanecarbonyl)-3-methylpiperazin-2-one (CID 46743928) is 1-(3-bromophenyl)-4-(cyclobutanecarbonyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 1-(3-bromophenyl)-4-(cyclobutanecarbonyl)-3-methylpiperazin-2-one?
The canonical SMILES for 1-(3-bromophenyl)-4-(cyclobutanecarbonyl)-3-methylpiperazin-2-one is CC1C(=O)N(c2cccc(Br)c2)CCN1C(=O)C1CCC1.
What is the InChIKey of 1-(3-bromophenyl)-4-(cyclobutanecarbonyl)-3-methylpiperazin-2-one?
The InChIKey is BCVAEEOIVZIUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-11-15(20)19(14-7-3-6-13(17)10-14)9-8-18(11)16(21)12-4-2-5-12/h3,6-7,10-12H,2,4-5,8-9H2,1H3.
What are the key properties of 1-(3-bromophenyl)-4-(cyclobutanecarbonyl)-3-methylpiperazin-2-one?
1-(3-bromophenyl)-4-(cyclobutanecarbonyl)-3-methylpiperazin-2-one has a molecular weight of 351.24 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4-(cyclobutanecarbonyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 46743928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).