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

C25H34N3O3+ — CID 9022310

IUPACN-(2-ethylphenyl)-2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-ium-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)CCCOc2ccc(C)cc2)CC1
InChIInChI=1S/C25H33N3O3/c1-3-21-7-4-5-8-23(21)26-24(29)19-27-14-16-28(17-15-27)25(30)9-6-18-31-22-12-10-20(2)11-13-22/h4-5,7-8,10-13H,3,6,9,14-19H2,1-2H3,(H,26,29)/p+1
InChIKeyZLAKQCTYYDHVCR-UHFFFAOYSA-O
MW424.57 g/mol
LogP2.08
Rot. Bonds9

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

N-(2-ethylphenyl)-2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9022310) has the molecular formula C25H34N3O3+ and a molecular weight of 424.57 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9022310
Molecular FormulaC25H34N3O3+
Molecular Weight424.57 g/mol
Exact Mass424.26
IUPAC NameN-(2-ethylphenyl)-2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-ium-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)CCCOc2ccc(C)cc2)CC1
InChIInChI=1S/C25H33N3O3/c1-3-21-7-4-5-8-23(21)26-24(29)19-27-14-16-28(17-15-27)25(30)9-6-18-31-22-12-10-20(2)11-13-22/h4-5,7-8,10-13H,3,6,9,14-19H2,1-2H3,(H,26,29)/p+1
InChIKeyZLAKQCTYYDHVCR-UHFFFAOYSA-O
XLogP2.08
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022276
2-[4-[2-(azocan-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8679883
N-(2-ethylphenyl)-2-[4-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoyl]piperazin-1-ium-1-yl]acetamide
CID 9370252
N-(2-ethylphenyl)-2-[4-(3-methylbutanoyl)piperazin-1-ium-1-yl]acetamide
CID 9022182
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022344
N-(2-ethylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8773213
N-(2-ethylphenyl)-2-[4-[3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]acetamide
CID 8795311
2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8745911
N-(2-ethylphenyl)-2-[4-[(1R,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide
CID 9022236
2-[4-(3,4-dimethylbenzoyl)piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022256
N-[2-(2-ethylanilino)-2-oxoethyl]-4-(4-methoxyphenoxy)butanamide
CID 26905201
N-(2-ethylphenyl)-2-[4-(pyrazine-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9022188

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-ium-1-yl]acetamide (CID 9022310) is N-(2-ethylphenyl)-2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-ium-1-yl]acetamide is CCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)CCCOc2ccc(C)cc2)CC1.
What is the InChIKey of N-(2-ethylphenyl)-2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is ZLAKQCTYYDHVCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H33N3O3/c1-3-21-7-4-5-8-23(21)26-24(29)19-27-14-16-28(17-15-27)25(30)9-6-18-31-22-12-10-20(2)11-13-22/h4-5,7-8,10-13H,3,6,9,14-19H2,1-2H3,(H,26,29)/p+1.
What are the key properties of N-(2-ethylphenyl)-2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-ium-1-yl]acetamide?
N-(2-ethylphenyl)-2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 424.57 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9022310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).