2-bromo-1-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-methylpropan-1-one

C15H20Br2N2O2 — CID 170554925

IUPAC2-bromo-1-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)(Br)C(=O)N1CCN(c2ccc(Br)cc2)C[C@@H]1CO
InChIInChI=1S/C15H20Br2N2O2/c1-15(2,17)14(21)19-8-7-18(9-13(19)10-20)12-5-3-11(16)4-6-12/h3-6,13,20H,7-10H2,1-2H3/t13-/m1/s1
InChIKeySVEQGVHXHIIRGW-CYBMUJFWSA-N
MW420.15 g/mol
LogP2.63
Rot. Bonds3

About 2-bromo-1-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-methylpropan-1-one

2-bromo-1-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 170554925) has the molecular formula C15H20Br2N2O2 and a molecular weight of 420.15 g/mol. Its IUPAC name is 2-bromo-1-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-bromo-1-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-methylpropan-1-one
PubChem CID170554925
Molecular FormulaC15H20Br2N2O2
Molecular Weight420.15 g/mol
Exact Mass417.99
IUPAC Name2-bromo-1-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)(Br)C(=O)N1CCN(c2ccc(Br)cc2)C[C@@H]1CO
InChIInChI=1S/C15H20Br2N2O2/c1-15(2,17)14(21)19-8-7-18(9-13(19)10-20)12-5-3-11(16)4-6-12/h3-6,13,20H,7-10H2,1-2H3/t13-/m1/s1
InChIKeySVEQGVHXHIIRGW-CYBMUJFWSA-N
XLogP2.63
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.15
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate
CID 174086040
tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 118164545
4-(4-bromophenyl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 175486224
3-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]propanenitrile
CID 170554969
1-[2-(4-bromophenyl)-4-(4-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 68936992
tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 171062856
2-bromo-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 107216575
tert-butyl 4-(4-bromophenyl)-2-[[(2-chloro-4-methylpentanoyl)amino]methyl]piperazine-1-carboxylate
CID 175486205
tert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate
CID 158163058
2-[4-(4-bromophenyl)piperazin-1-yl]ethanol
CID 82124353
[1-(4-bromophenyl)azetidin-2-yl]methanol
CID 170627419
(2S)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119860636

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-bromo-1-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-methylpropan-1-one (CID 170554925) is 2-bromo-1-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-bromo-1-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-bromo-1-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-methylpropan-1-one is CC(C)(Br)C(=O)N1CCN(c2ccc(Br)cc2)C[C@@H]1CO.
What is the InChIKey of 2-bromo-1-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is SVEQGVHXHIIRGW-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20Br2N2O2/c1-15(2,17)14(21)19-8-7-18(9-13(19)10-20)12-5-3-11(16)4-6-12/h3-6,13,20H,7-10H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-bromo-1-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-methylpropan-1-one?
2-bromo-1-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 420.15 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 170554925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).