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

C17H20BrN2O2+ — CID 7999606

IUPAC1-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]ethanone
SMILESCC(=O)N1CC[NH+](Cc2c(O)ccc3cc(Br)ccc23)CC1
InChIInChI=1S/C17H19BrN2O2/c1-12(21)20-8-6-19(7-9-20)11-16-15-4-3-14(18)10-13(15)2-5-17(16)22/h2-5,10,22H,6-9,11H2,1H3/p+1
InChIKeyHCFBANBNACXBKJ-UHFFFAOYSA-O
MW364.26 g/mol
LogP1.55
Rot. Bonds2

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

1-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]ethanone (PubChem CID 7999606) has the molecular formula C17H20BrN2O2+ and a molecular weight of 364.26 g/mol. Its IUPAC name is 1-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]ethanone
PubChem CID7999606
Molecular FormulaC17H20BrN2O2+
Molecular Weight364.26 g/mol
Exact Mass363.07
IUPAC Name1-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]ethanone
SMILESCC(=O)N1CC[NH+](Cc2c(O)ccc3cc(Br)ccc23)CC1
InChIInChI=1S/C17H19BrN2O2/c1-12(21)20-8-6-19(7-9-20)11-16-15-4-3-14(18)10-13(15)2-5-17(16)22/h2-5,10,22H,6-9,11H2,1H3/p+1
InChIKeyHCFBANBNACXBKJ-UHFFFAOYSA-O
XLogP1.55
TPSA44.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 2470381
6-bromo-1-(morpholin-4-ium-4-ylmethyl)naphthalen-2-ol
CID 2480255
6-bromo-1-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]naphthalen-2-ol
CID 9280219
ethyl (3S)-1-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 2453069
1-[(4-acetylpiperazin-1-ium-1-yl)methyl]-3-carboxynaphthalen-2-olate
CID 54715197
3-(6-bromo-2-hydroxynaphthalen-1-yl)propanal
CID 117447356
6-bromo-1-[(1-hydroxycyclopropyl)methyl]naphthalen-2-ol
CID 117473030
1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]naphthalen-2-ol
CID 4144611
1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 82974119
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6935482
2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-ylethanone
CID 8892920
1-benzyl-6-bromonaphthalen-2-ol
CID 132564991

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 1-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]ethanone (CID 7999606) is 1-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 1-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]ethanone is CC(=O)N1CC[NH+](Cc2c(O)ccc3cc(Br)ccc23)CC1.
What is the InChIKey of 1-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]ethanone?
The InChIKey is HCFBANBNACXBKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19BrN2O2/c1-12(21)20-8-6-19(7-9-20)11-16-15-4-3-14(18)10-13(15)2-5-17(16)22/h2-5,10,22H,6-9,11H2,1H3/p+1.
What are the key properties of 1-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]ethanone?
1-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]ethanone has a molecular weight of 364.26 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 7999606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).