1-[(3S)-4-(4-bromo-2-chlorobenzoyl)-3-methylpiperazin-1-yl]ethanone

C14H16BrClN2O2 — CID 97024672

IUPAC1-[(3S)-4-(4-bromo-2-chlorobenzoyl)-3-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(Br)cc2Cl)[C@@H](C)C1
InChIInChI=1S/C14H16BrClN2O2/c1-9-8-17(10(2)19)5-6-18(9)14(20)12-4-3-11(15)7-13(12)16/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeyHXFOBJDFALNJRO-VIFPVBQESA-N
MW359.65 g/mol
LogP2.80
Rot. Bonds1

About 1-[(3S)-4-(4-bromo-2-chlorobenzoyl)-3-methylpiperazin-1-yl]ethanone

1-[(3S)-4-(4-bromo-2-chlorobenzoyl)-3-methylpiperazin-1-yl]ethanone (PubChem CID 97024672) has the molecular formula C14H16BrClN2O2 and a molecular weight of 359.65 g/mol. Its IUPAC name is 1-[(3S)-4-(4-bromo-2-chlorobenzoyl)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-4-(4-bromo-2-chlorobenzoyl)-3-methylpiperazin-1-yl]ethanone
PubChem CID97024672
Molecular FormulaC14H16BrClN2O2
Molecular Weight359.65 g/mol
Exact Mass358.01
IUPAC Name1-[(3S)-4-(4-bromo-2-chlorobenzoyl)-3-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(Br)cc2Cl)[C@@H](C)C1
InChIInChI=1S/C14H16BrClN2O2/c1-9-8-17(10(2)19)5-6-18(9)14(20)12-4-3-11(15)7-13(12)16/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeyHXFOBJDFALNJRO-VIFPVBQESA-N
XLogP2.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.65
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-2-chlorophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114679899
1-(4-bromo-2-chlorobenzoyl)-3-methylpiperidin-4-one
CID 114499747
(3-aminopyrrolidin-1-yl)-(4-bromo-2-chlorophenyl)methanone
CID 62068423
(4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627491
1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43805416
(2S)-1-(4-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 66263977
(2S,4R)-1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63856209
1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid
CID 64558775
1-(4-bromo-2-chlorobenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77041998
(4-bromo-2-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66051419
4-(4-bromo-2-chlorobenzoyl)-3-ethylpiperazin-2-one
CID 63600677
1-[(3R)-3-methyl-4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 154870840

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(4-bromo-2-chlorobenzoyl)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-4-(4-bromo-2-chlorobenzoyl)-3-methylpiperazin-1-yl]ethanone (CID 97024672) is 1-[(3S)-4-(4-bromo-2-chlorobenzoyl)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-4-(4-bromo-2-chlorobenzoyl)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-4-(4-bromo-2-chlorobenzoyl)-3-methylpiperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccc(Br)cc2Cl)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-(4-bromo-2-chlorobenzoyl)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is HXFOBJDFALNJRO-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16BrClN2O2/c1-9-8-17(10(2)19)5-6-18(9)14(20)12-4-3-11(15)7-13(12)16/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m0/s1.
What are the key properties of 1-[(3S)-4-(4-bromo-2-chlorobenzoyl)-3-methylpiperazin-1-yl]ethanone?
1-[(3S)-4-(4-bromo-2-chlorobenzoyl)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 359.65 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(4-bromo-2-chlorobenzoyl)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 97024672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).