2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide

C24H32N3O3+ — CID 9022276

IUPAC2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)COc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C24H31N3O3/c1-4-20-7-5-6-8-22(20)25-23(28)16-26-11-13-27(14-12-26)24(29)17-30-21-10-9-18(2)19(3)15-21/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,25,28)/p+1
InChIKeyZABJNVAGBPUGFN-UHFFFAOYSA-O
MW410.54 g/mol
LogP1.61
Rot. Bonds7

About 2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide

2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 9022276) has the molecular formula C24H32N3O3+ and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
PubChem CID9022276
Molecular FormulaC24H32N3O3+
Molecular Weight410.54 g/mol
Exact Mass410.24
IUPAC Name2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)COc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C24H31N3O3/c1-4-20-7-5-6-8-22(20)25-23(28)16-26-11-13-27(14-12-26)24(29)17-30-21-10-9-18(2)19(3)15-21/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,25,28)/p+1
InChIKeyZABJNVAGBPUGFN-UHFFFAOYSA-O
XLogP1.61
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chlorophenyl)-2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9020657
2-[4-(3,4-dimethylbenzoyl)piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022256
N-(2-ethylphenyl)-2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-ium-1-yl]acetamide
CID 9022310
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-(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
3-(3,4-dimethylphenoxy)-N-(2-ethylphenyl)propanamide
CID 39992819
2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8745911
N-(2-ethylphenyl)-2-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9022442
N-(2-ethylphenyl)-2-[4-[(1R,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide
CID 9022236
N-(2-methoxyethyl)-2-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-ium-1-yl]acetamide
CID 8541523
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 2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide (CID 9022276) is 2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)COc2ccc(C)c(C)c2)CC1.
What is the InChIKey of 2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide?
The InChIKey is ZABJNVAGBPUGFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31N3O3/c1-4-20-7-5-6-8-22(20)25-23(28)16-26-11-13-27(14-12-26)24(29)17-30-21-10-9-18(2)19(3)15-21/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,25,28)/p+1.
What are the key properties of 2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide?
2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 410.54 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 9022276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).