(4-benzylpiperazin-1-yl)-(3-bromo-4-hexoxyphenyl)methanone

C24H31BrN2O2 — CID 17174712

IUPAC(4-benzylpiperazin-1-yl)-(3-bromo-4-hexoxyphenyl)methanone
SMILESCCCCCCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1Br
InChIInChI=1S/C24H31BrN2O2/c1-2-3-4-8-17-29-23-12-11-21(18-22(23)25)24(28)27-15-13-26(14-16-27)19-20-9-6-5-7-10-20/h5-7,9-12,18H,2-4,8,13-17,19H2,1H3
InChIKeyJHFLNBSNBUTYHG-UHFFFAOYSA-N
MW459.43 g/mol
LogP5.37
Rot. Bonds9

About (4-benzylpiperazin-1-yl)-(3-bromo-4-hexoxyphenyl)methanone

(4-benzylpiperazin-1-yl)-(3-bromo-4-hexoxyphenyl)methanone (PubChem CID 17174712) has the molecular formula C24H31BrN2O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(3-bromo-4-hexoxyphenyl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(3-bromo-4-hexoxyphenyl)methanone
PubChem CID17174712
Molecular FormulaC24H31BrN2O2
Molecular Weight459.43 g/mol
Exact Mass458.16
IUPAC Name(4-benzylpiperazin-1-yl)-(3-bromo-4-hexoxyphenyl)methanone
SMILESCCCCCCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1Br
InChIInChI=1S/C24H31BrN2O2/c1-2-3-4-8-17-29-23-12-11-21(18-22(23)25)24(28)27-15-13-26(14-16-27)19-20-9-6-5-7-10-20/h5-7,9-12,18H,2-4,8,13-17,19H2,1H3
InChIKeyJHFLNBSNBUTYHG-UHFFFAOYSA-N
XLogP5.37
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 55.37
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

3-[4-(3-bromo-4-hexoxybenzoyl)piperazin-1-yl]propanenitrile
CID 54788078
(4-benzylpiperazin-1-yl)-(3-ethyl-4-methoxyphenyl)methanone
CID 23766923
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131
N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide
CID 17174815
N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-(2-phenylethoxy)benzamide
CID 17174814
azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone
CID 54793468
(4-benzhydrylpiperazin-1-yl)-[3-bromo-4-(2-phenylethoxy)phenyl]methanone
CID 17072790
[3-bromo-4-(3-methylbutoxy)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 17175873
3,4-di(tridecoxy)benzoic acid
CID 66940296
1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone
CID 4733260
(3-bromo-4-butoxyphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 4955762
(4-benzylpiperazin-1-yl)-[6-(pentylamino)-3-pyridinyl]methanone
CID 109159554

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(3-bromo-4-hexoxyphenyl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(3-bromo-4-hexoxyphenyl)methanone (CID 17174712) is (4-benzylpiperazin-1-yl)-(3-bromo-4-hexoxyphenyl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(3-bromo-4-hexoxyphenyl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(3-bromo-4-hexoxyphenyl)methanone is CCCCCCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1Br.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(3-bromo-4-hexoxyphenyl)methanone?
The InChIKey is JHFLNBSNBUTYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O2/c1-2-3-4-8-17-29-23-12-11-21(18-22(23)25)24(28)27-15-13-26(14-16-27)19-20-9-6-5-7-10-20/h5-7,9-12,18H,2-4,8,13-17,19H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(3-bromo-4-hexoxyphenyl)methanone?
(4-benzylpiperazin-1-yl)-(3-bromo-4-hexoxyphenyl)methanone has a molecular weight of 459.43 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(3-bromo-4-hexoxyphenyl)methanone is sourced from PubChem (CID 17174712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).