2-bromo-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one

C15H21BrN2O — CID 62856286

IUPAC2-bromo-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
SMILESCCC(Br)C(=O)N1CCN(C)CC1c1ccccc1
InChIInChI=1S/C15H21BrN2O/c1-3-13(16)15(19)18-10-9-17(2)11-14(18)12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3
InChIKeyOYAWHRPWTYGHMR-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.68
Rot. Bonds3

About 2-bromo-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one

2-bromo-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one (PubChem CID 62856286) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 2-bromo-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-bromo-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
PubChem CID62856286
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name2-bromo-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
SMILESCCC(Br)C(=O)N1CCN(C)CC1c1ccccc1
InChIInChI=1S/C15H21BrN2O/c1-3-13(16)15(19)18-10-9-17(2)11-14(18)12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3
InChIKeyOYAWHRPWTYGHMR-UHFFFAOYSA-N
XLogP2.68
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 54991398
3-amino-2-methoxy-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 106110999
2-methoxy-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 112685654
(2S)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 129376778
(4-methyl-2-phenylpiperazin-1-yl)-phenylmethanone
CID 4069484
(4-methyl-2-phenylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 115578734
(2-hydroxyphenyl)-(4-methyl-2-phenylpiperazin-1-yl)methanone
CID 43824710
(2S)-2-(4-methoxyphenoxy)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one
CID 51929991
4-bromo-N-[(2S)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 129376775
1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-4-phenylbutane-1,4-dione
CID 51926961
2-[(4-methyl-2-phenylpiperazine-1-carbonyl)amino]propanoic acid
CID 61181654
5-amino-1-(4-methyl-2-phenylpiperazin-1-yl)hexan-1-one
CID 82846107

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one?
The IUPAC name of 2-bromo-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one (CID 62856286) is 2-bromo-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 2-bromo-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 2-bromo-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one is CCC(Br)C(=O)N1CCN(C)CC1c1ccccc1.
What is the InChIKey of 2-bromo-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one?
The InChIKey is OYAWHRPWTYGHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-3-13(16)15(19)18-10-9-17(2)11-14(18)12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3.
What are the key properties of 2-bromo-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one?
2-bromo-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one has a molecular weight of 325.25 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 62856286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).