4-bromo-N-[(2S)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]benzamide

C21H24BrN3O2 — CID 129376775

IUPAC4-bromo-N-[(2S)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCN(C)C[C@H]1c1ccccc1
InChIInChI=1S/C21H24BrN3O2/c1-15(23-20(26)17-8-10-18(22)11-9-17)21(27)25-13-12-24(2)14-19(25)16-6-4-3-5-7-16/h3-11,15,19H,12-14H2,1-2H3,(H,23,26)/t15-,19-/m0/s1
InChIKeyDUABBEORUADCRA-KXBFYZLASA-N
MW430.35 g/mol
LogP3.08
Rot. Bonds4

About 4-bromo-N-[(2S)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]benzamide

4-bromo-N-[(2S)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]benzamide (PubChem CID 129376775) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]benzamide
PubChem CID129376775
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC Name4-bromo-N-[(2S)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCN(C)C[C@H]1c1ccccc1
InChIInChI=1S/C21H24BrN3O2/c1-15(23-20(26)17-8-10-18(22)11-9-17)21(27)25-13-12-24(2)14-19(25)16-6-4-3-5-7-16/h3-11,15,19H,12-14H2,1-2H3,(H,23,26)/t15-,19-/m0/s1
InChIKeyDUABBEORUADCRA-KXBFYZLASA-N
XLogP3.08
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-N-[(2S)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]benzamide with MolForge

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Related Compounds

N-[(2R)-4-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide
CID 124816393
N-[(2S)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]-2-phenoxyacetamide
CID 37332784
2-methoxy-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 112685654
(2R)-2-amino-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 54991398
2-[(4-methyl-2-phenylpiperazine-1-carbonyl)amino]propanoic acid
CID 61181654
2-bromo-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
CID 62856286
(2S)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 129376778
N-(2-chloropropanoyl)-4-methyl-2-phenylpiperazine-1-carboxamide
CID 43328757
(E)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]prop-2-enamide
CID 30665525
(4-methyl-2-phenylpiperazin-1-yl)-phenylmethanone
CID 4069484
4-bromo-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 51147959
3-amino-2-methoxy-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 106110999

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[(2S)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]benzamide (CID 129376775) is 4-bromo-N-[(2S)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2S)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(2S)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]benzamide is C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCN(C)C[C@H]1c1ccccc1.
What is the InChIKey of 4-bromo-N-[(2S)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]benzamide?
The InChIKey is DUABBEORUADCRA-KXBFYZLASA-N. The full InChI is InChI=1S/C21H24BrN3O2/c1-15(23-20(26)17-8-10-18(22)11-9-17)21(27)25-13-12-24(2)14-19(25)16-6-4-3-5-7-16/h3-11,15,19H,12-14H2,1-2H3,(H,23,26)/t15-,19-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]benzamide?
4-bromo-N-[(2S)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]benzamide has a molecular weight of 430.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 129376775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).