N-(2-ethylphenyl)-2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-ium-1-yl]acetamide

C25H34N3O3+ — CID 9022482

IUPACN-(2-ethylphenyl)-2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-ium-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)c2ccc(COC(C)C)cc2)CC1
InChIInChI=1S/C25H33N3O3/c1-4-21-7-5-6-8-23(21)26-24(29)17-27-13-15-28(16-14-27)25(30)22-11-9-20(10-12-22)18-31-19(2)3/h5-12,19H,4,13-18H2,1-3H3,(H,26,29)/p+1
InChIKeyOOHBARKFKCNCEA-UHFFFAOYSA-O
MW424.57 g/mol
LogP2.15
Rot. Bonds8

About N-(2-ethylphenyl)-2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-ium-1-yl]acetamide

N-(2-ethylphenyl)-2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9022482) has the molecular formula C25H34N3O3+ and a molecular weight of 424.57 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9022482
Molecular FormulaC25H34N3O3+
Molecular Weight424.57 g/mol
Exact Mass424.26
IUPAC NameN-(2-ethylphenyl)-2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-ium-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)c2ccc(COC(C)C)cc2)CC1
InChIInChI=1S/C25H33N3O3/c1-4-21-7-5-6-8-23(21)26-24(29)17-27-13-15-28(16-14-27)25(30)22-11-9-20(10-12-22)18-31-19(2)3/h5-12,19H,4,13-18H2,1-3H3,(H,26,29)/p+1
InChIKeyOOHBARKFKCNCEA-UHFFFAOYSA-O
XLogP2.15
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3,4-dimethylbenzoyl)piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022256
N-(2-ethylphenyl)-2-[4-(3-methylbutanoyl)piperazin-1-ium-1-yl]acetamide
CID 9022182
2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8745911
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-(pyrazine-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9022188
N-(2-ethylphenyl)-2-[4-[(1R,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide
CID 9022236
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022344
azepan-1-yl-[4-(propan-2-yloxymethyl)phenyl]methanone
CID 60646026
2-(4-acetylpiperazin-1-ium-1-yl)-N-[2-[(2S)-butan-2-yl]phenyl]acetamide
CID 8904341
N-(2-ethylphenyl)-2-[4-(5-methyl-4-propylthiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9370219
methyl 3-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-4-methylbenzoate
CID 9223118
N-(2-ethylphenyl)-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9022254

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-ium-1-yl]acetamide (CID 9022482) is N-(2-ethylphenyl)-2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-ium-1-yl]acetamide is CCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)c2ccc(COC(C)C)cc2)CC1.
What is the InChIKey of N-(2-ethylphenyl)-2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is OOHBARKFKCNCEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H33N3O3/c1-4-21-7-5-6-8-23(21)26-24(29)17-27-13-15-28(16-14-27)25(30)22-11-9-20(10-12-22)18-31-19(2)3/h5-12,19H,4,13-18H2,1-3H3,(H,26,29)/p+1.
What are the key properties of N-(2-ethylphenyl)-2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-ium-1-yl]acetamide?
N-(2-ethylphenyl)-2-[4-[4-(propan-2-yloxymethyl)benzoyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 424.57 g/mol, XLogP of 2.15, 8 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-(propan-2-yloxymethyl)benzoyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9022482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).