1-[4-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone

C23H24BrN2O2+ — CID 2470381

IUPAC1-[4-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CC[NH+](Cc3c(O)ccc4cc(Br)ccc34)CC2)cc1
InChIInChI=1S/C23H23BrN2O2/c1-16(27)17-2-6-20(7-3-17)26-12-10-25(11-13-26)15-22-21-8-5-19(24)14-18(21)4-9-23(22)28/h2-9,14,28H,10-13,15H2,1H3/p+1
InChIKeyGQIBUTSJCGMINX-UHFFFAOYSA-O
MW440.36 g/mol
LogP3.42
Rot. Bonds4

About 1-[4-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone

1-[4-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone (PubChem CID 2470381) has the molecular formula C23H24BrN2O2+ and a molecular weight of 440.36 g/mol. Its IUPAC name is 1-[4-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
PubChem CID2470381
Molecular FormulaC23H24BrN2O2+
Molecular Weight440.36 g/mol
Exact Mass439.10
IUPAC Name1-[4-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CC[NH+](Cc3c(O)ccc4cc(Br)ccc34)CC2)cc1
InChIInChI=1S/C23H23BrN2O2/c1-16(27)17-2-6-20(7-3-17)26-12-10-25(11-13-26)15-22-21-8-5-19(24)14-18(21)4-9-23(22)28/h2-9,14,28H,10-13,15H2,1H3/p+1
InChIKeyGQIBUTSJCGMINX-UHFFFAOYSA-O
XLogP3.42
TPSA44.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7999606
6-bromo-1-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]naphthalen-2-ol
CID 9280219
6-bromo-1-(morpholin-4-ium-4-ylmethyl)naphthalen-2-ol
CID 2480255
1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6983375
ethyl (3S)-1-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 2453069
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423
1-(6-hydroxy-5-propylnaphthalen-2-yl)ethanone
CID 125472648
1-(7-bromonaphthalen-2-yl)ethanone
CID 68758171
3-(6-bromo-2-hydroxynaphthalen-1-yl)propanal
CID 117447356
4-bromo-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 7106083
1-[4-[4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 7440853
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 6930719

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone (CID 2470381) is 1-[4-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CC[NH+](Cc3c(O)ccc4cc(Br)ccc34)CC2)cc1.
What is the InChIKey of 1-[4-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone?
The InChIKey is GQIBUTSJCGMINX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23BrN2O2/c1-16(27)17-2-6-20(7-3-17)26-12-10-25(11-13-26)15-22-21-8-5-19(24)14-18(21)4-9-23(22)28/h2-9,14,28H,10-13,15H2,1H3/p+1.
What are the key properties of 1-[4-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone?
1-[4-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone has a molecular weight of 440.36 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone is sourced from PubChem (CID 2470381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).