1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone

C19H21BrN2O — CID 100698276

IUPAC1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone
SMILESO=C(Cc1cccc(Br)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H21BrN2O/c20-18-8-4-7-17(13-18)14-19(23)22-11-9-21(10-12-22)15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2
InChIKeyYPYUTVYHTVRVJM-UHFFFAOYSA-N
MW373.29 g/mol
LogP3.34
Rot. Bonds4

About 1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone

1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone (PubChem CID 100698276) has the molecular formula C19H21BrN2O and a molecular weight of 373.29 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone
PubChem CID100698276
Molecular FormulaC19H21BrN2O
Molecular Weight373.29 g/mol
Exact Mass372.08
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone
SMILESO=C(Cc1cccc(Br)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H21BrN2O/c20-18-8-4-7-17(13-18)14-19(23)22-11-9-21(10-12-22)15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2
InChIKeyYPYUTVYHTVRVJM-UHFFFAOYSA-N
XLogP3.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone
CID 63394942
1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 60614765
4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898851
2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 159629366
3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028603
1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 59140032
1-(4-benzylpiperazin-1-yl)-2-(5-bromo-1-benzofuran-3-yl)ethanone
CID 18860427
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-phenylethanone
CID 110364856
2-(3-bromophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 113076678
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
CID 23765712

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone (CID 100698276) is 1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone is O=C(Cc1cccc(Br)c1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone?
The InChIKey is YPYUTVYHTVRVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O/c20-18-8-4-7-17(13-18)14-19(23)22-11-9-21(10-12-22)15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone?
1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone has a molecular weight of 373.29 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone is sourced from PubChem (CID 100698276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).