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

C20H25BrN3O+ — CID 3494423

IUPACN-(4-bromophenyl)-2-[4-(4-ethylphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCCc1ccc(N2CC[NH+](CC(=O)Nc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C20H24BrN3O/c1-2-16-3-9-19(10-4-16)24-13-11-23(12-14-24)15-20(25)22-18-7-5-17(21)6-8-18/h3-10H,2,11-15H2,1H3,(H,22,25)/p+1
InChIKeyMGLWAUBETXIINB-UHFFFAOYSA-O
MW403.34 g/mol
LogP2.36
Rot. Bonds5

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

N-(4-bromophenyl)-2-[4-(4-ethylphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 3494423) has the molecular formula C20H25BrN3O+ and a molecular weight of 403.34 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[4-(4-ethylphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[4-(4-ethylphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID3494423
Molecular FormulaC20H25BrN3O+
Molecular Weight403.34 g/mol
Exact Mass402.12
IUPAC NameN-(4-bromophenyl)-2-[4-(4-ethylphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCCc1ccc(N2CC[NH+](CC(=O)Nc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C20H24BrN3O/c1-2-16-3-9-19(10-4-16)24-13-11-23(12-14-24)15-20(25)22-18-7-5-17(21)6-8-18/h3-10H,2,11-15H2,1H3,(H,22,25)/p+1
InChIKeyMGLWAUBETXIINB-UHFFFAOYSA-O
XLogP2.36
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6958467
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CID 8704189
4-bromo-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 7106083
N-(4-bromophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2653629
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 6930719
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 2478164
N-(3-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2161088
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 6978065
N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6979251
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2062138
propyl 4-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8703836
N-(4-bromophenyl)-2-[4-(piperidine-1-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 6958762

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[4-(4-ethylphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[4-(4-ethylphenyl)piperazin-1-ium-1-yl]acetamide (CID 3494423) is N-(4-bromophenyl)-2-[4-(4-ethylphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[4-(4-ethylphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[4-(4-ethylphenyl)piperazin-1-ium-1-yl]acetamide is CCc1ccc(N2CC[NH+](CC(=O)Nc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[4-(4-ethylphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is MGLWAUBETXIINB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24BrN3O/c1-2-16-3-9-19(10-4-16)24-13-11-23(12-14-24)15-20(25)22-18-7-5-17(21)6-8-18/h3-10H,2,11-15H2,1H3,(H,22,25)/p+1.
What are the key properties of N-(4-bromophenyl)-2-[4-(4-ethylphenyl)piperazin-1-ium-1-yl]acetamide?
N-(4-bromophenyl)-2-[4-(4-ethylphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 403.34 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[4-(4-ethylphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 3494423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).