1-[4-(3-bromobenzoyl)piperazin-1-yl]-3-chloropropan-1-one

C14H16BrClN2O2 — CID 108568007

IUPAC1-[4-(3-bromobenzoyl)piperazin-1-yl]-3-chloropropan-1-one
SMILESO=C(CCCl)N1CCN(C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C14H16BrClN2O2/c15-12-3-1-2-11(10-12)14(20)18-8-6-17(7-9-18)13(19)4-5-16/h1-3,10H,4-9H2
InChIKeyZPBPEXYFWLEHRX-UHFFFAOYSA-N
MW359.65 g/mol
LogP2.36
Rot. Bonds3

About 1-[4-(3-bromobenzoyl)piperazin-1-yl]-3-chloropropan-1-one

1-[4-(3-bromobenzoyl)piperazin-1-yl]-3-chloropropan-1-one (PubChem CID 108568007) has the molecular formula C14H16BrClN2O2 and a molecular weight of 359.65 g/mol. Its IUPAC name is 1-[4-(3-bromobenzoyl)piperazin-1-yl]-3-chloropropan-1-one.

Molecular Properties

Compound Name1-[4-(3-bromobenzoyl)piperazin-1-yl]-3-chloropropan-1-one
PubChem CID108568007
Molecular FormulaC14H16BrClN2O2
Molecular Weight359.65 g/mol
Exact Mass358.01
IUPAC Name1-[4-(3-bromobenzoyl)piperazin-1-yl]-3-chloropropan-1-one
SMILESO=C(CCCl)N1CCN(C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C14H16BrClN2O2/c15-12-3-1-2-11(10-12)14(20)18-8-6-17(7-9-18)13(19)4-5-16/h1-3,10H,4-9H2
InChIKeyZPBPEXYFWLEHRX-UHFFFAOYSA-N
XLogP2.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.65
LogP ≤ 52.36
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

1-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108545336
1-[4-(3-bromobenzoyl)piperazin-1-yl]-3-(dimethylamino)propan-1-one
CID 110603342
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-phenylethanone
CID 110364856
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 60776283
[4-(3-bromobenzoyl)piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 52859810
2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440312
(3-bromophenyl)-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]methanone
CID 55748861
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55656852
(3-bromophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325535
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
1-(4-benzoylpiperazin-1-yl)-4-(3-bromophenoxy)butan-1-one
CID 112792150
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromobenzoyl)piperazin-1-yl]-3-chloropropan-1-one?
The IUPAC name of 1-[4-(3-bromobenzoyl)piperazin-1-yl]-3-chloropropan-1-one (CID 108568007) is 1-[4-(3-bromobenzoyl)piperazin-1-yl]-3-chloropropan-1-one.
What is the SMILES notation for 1-[4-(3-bromobenzoyl)piperazin-1-yl]-3-chloropropan-1-one?
The canonical SMILES for 1-[4-(3-bromobenzoyl)piperazin-1-yl]-3-chloropropan-1-one is O=C(CCCl)N1CCN(C(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 1-[4-(3-bromobenzoyl)piperazin-1-yl]-3-chloropropan-1-one?
The InChIKey is ZPBPEXYFWLEHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O2/c15-12-3-1-2-11(10-12)14(20)18-8-6-17(7-9-18)13(19)4-5-16/h1-3,10H,4-9H2.
What are the key properties of 1-[4-(3-bromobenzoyl)piperazin-1-yl]-3-chloropropan-1-one?
1-[4-(3-bromobenzoyl)piperazin-1-yl]-3-chloropropan-1-one has a molecular weight of 359.65 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromobenzoyl)piperazin-1-yl]-3-chloropropan-1-one is sourced from PubChem (CID 108568007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).