3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one

C15H21BrN2O — CID 124590235

IUPAC3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2ccccc2Br)C[C@H](C)N1
InChIInChI=1S/C15H21BrN2O/c1-11-9-18(10-12(2)17-11)15(19)8-7-13-5-3-4-6-14(13)16/h3-6,11-12,17H,7-10H2,1-2H3/t11-,12+
InChIKeyNUVHJMUFXQHTCQ-TXEJJXNPSA-N
MW325.25 g/mol
LogP2.59
Rot. Bonds3

About 3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one

3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one (PubChem CID 124590235) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
PubChem CID124590235
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2ccccc2Br)C[C@H](C)N1
InChIInChI=1S/C15H21BrN2O/c1-11-9-18(10-12(2)17-11)15(19)8-7-13-5-3-4-6-14(13)16/h3-6,11-12,17H,7-10H2,1-2H3/t11-,12+
InChIKeyNUVHJMUFXQHTCQ-TXEJJXNPSA-N
XLogP2.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromophenyl)-1-(3-ethylsulfonylazetidin-1-yl)propan-1-one
CID 121164365
3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119417749
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one
CID 120746341
3-(2-bromophenyl)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575658
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 124589038
1-(3-aminopiperidin-1-yl)-3-(2-bromophenyl)propan-1-one
CID 115277240
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 124574556
3-(2-methylphenyl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 65418972
3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124589289
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-bromophenyl)propan-1-one
CID 115276695
3-(2-bromophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 71940123
3-(2-bromophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119647509

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one (CID 124590235) is 3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one is C[C@@H]1CN(C(=O)CCc2ccccc2Br)C[C@H](C)N1.
What is the InChIKey of 3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one?
The InChIKey is NUVHJMUFXQHTCQ-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-11-9-18(10-12(2)17-11)15(19)8-7-13-5-3-4-6-14(13)16/h3-6,11-12,17H,7-10H2,1-2H3/t11-,12+.
What are the key properties of 3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one?
3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one has a molecular weight of 325.25 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 124590235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).