N-(3-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide

C18H21BrN3O2+ — CID 2161088

IUPACN-(3-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccc(O)cc2)CC1)Nc1cccc(Br)c1
InChIInChI=1S/C18H20BrN3O2/c19-14-2-1-3-15(12-14)20-18(24)13-21-8-10-22(11-9-21)16-4-6-17(23)7-5-16/h1-7,12,23H,8-11,13H2,(H,20,24)/p+1
InChIKeyMJLIXYNLMQPMEB-UHFFFAOYSA-O
MW391.29 g/mol
LogP1.50
Rot. Bonds4

About N-(3-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide

N-(3-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 2161088) has the molecular formula C18H21BrN3O2+ and a molecular weight of 391.29 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID2161088
Molecular FormulaC18H21BrN3O2+
Molecular Weight391.29 g/mol
Exact Mass390.08
IUPAC NameN-(3-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccc(O)cc2)CC1)Nc1cccc(Br)c1
InChIInChI=1S/C18H20BrN3O2/c19-14-2-1-3-15(12-14)20-18(24)13-21-8-10-22(11-9-21)16-4-6-17(23)7-5-16/h1-7,12,23H,8-11,13H2,(H,20,24)/p+1
InChIKeyMJLIXYNLMQPMEB-UHFFFAOYSA-O
XLogP1.50
TPSA57.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2117154
N-(2,6-diethylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8690899
N-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6958467
N-(3-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 8688681
N-(3-bromophenyl)-2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7303037
N-(4-bromophenyl)-2-[4-(4-ethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 3494423
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 8005789
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 6930719
N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6979251
propan-2-yl 4-[[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8690545
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 8590885
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-naphthalen-2-ylacetamide
CID 2483117

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 2161088) is N-(3-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(c2ccc(O)cc2)CC1)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is MJLIXYNLMQPMEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20BrN3O2/c19-14-2-1-3-15(12-14)20-18(24)13-21-8-10-22(11-9-21)16-4-6-17(23)7-5-16/h1-7,12,23H,8-11,13H2,(H,20,24)/p+1.
What are the key properties of N-(3-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-(3-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 391.29 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2161088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).