1-[4-(2-bromobenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one

C22H25BrN2O3 — CID 108534152

IUPAC1-[4-(2-bromobenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
SMILESCc1ccc(OCCCC(=O)N2CCN(C(=O)c3ccccc3Br)CC2)cc1
InChIInChI=1S/C22H25BrN2O3/c1-17-8-10-18(11-9-17)28-16-4-7-21(26)24-12-14-25(15-13-24)22(27)19-5-2-3-6-20(19)23/h2-3,5-6,8-11H,4,7,12-16H2,1H3
InChIKeyIFCBATIYJZOFCE-UHFFFAOYSA-N
MW445.36 g/mol
LogP3.90
Rot. Bonds6

About 1-[4-(2-bromobenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one

1-[4-(2-bromobenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one (PubChem CID 108534152) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is 1-[4-(2-bromobenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(2-bromobenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
PubChem CID108534152
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC Name1-[4-(2-bromobenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
SMILESCc1ccc(OCCCC(=O)N2CCN(C(=O)c3ccccc3Br)CC2)cc1
InChIInChI=1S/C22H25BrN2O3/c1-17-8-10-18(11-9-17)28-16-4-7-21(26)24-12-14-25(15-13-24)22(27)19-5-2-3-6-20(19)23/h2-3,5-6,8-11H,4,7,12-16H2,1H3
InChIKeyIFCBATIYJZOFCE-UHFFFAOYSA-N
XLogP3.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108533625
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 108533628
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 110365468
4-(4-methylphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39257144
1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536250
4-(4-methylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one
CID 108534850
1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108543863
2-[4-[2-(4-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050356
1-[4-(2-bromobenzoyl)piperazin-1-yl]propan-1-one
CID 52867615
2-(4-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 1074741
2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one
CID 108536117
4-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
CID 108536244

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromobenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one?
The IUPAC name of 1-[4-(2-bromobenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one (CID 108534152) is 1-[4-(2-bromobenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(2-bromobenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one?
The canonical SMILES for 1-[4-(2-bromobenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one is Cc1ccc(OCCCC(=O)N2CCN(C(=O)c3ccccc3Br)CC2)cc1.
What is the InChIKey of 1-[4-(2-bromobenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one?
The InChIKey is IFCBATIYJZOFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c1-17-8-10-18(11-9-17)28-16-4-7-21(26)24-12-14-25(15-13-24)22(27)19-5-2-3-6-20(19)23/h2-3,5-6,8-11H,4,7,12-16H2,1H3.
What are the key properties of 1-[4-(2-bromobenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one?
1-[4-(2-bromobenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one has a molecular weight of 445.36 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromobenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one is sourced from PubChem (CID 108534152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).