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

C23H27N4O3+ — CID 9370381

IUPAC2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)Cc2noc3ccccc23)CC1
InChIInChI=1S/C23H26N4O3/c1-2-17-7-3-5-9-19(17)24-22(28)16-26-11-13-27(14-12-26)23(29)15-20-18-8-4-6-10-21(18)30-25-20/h3-10H,2,11-16H2,1H3,(H,24,28)/p+1
InChIKeyFYPDYXAMFJOUPK-UHFFFAOYSA-O
MW407.49 g/mol
LogP1.30
Rot. Bonds6

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

2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 9370381) has the molecular formula C23H27N4O3+ and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
PubChem CID9370381
Molecular FormulaC23H27N4O3+
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)Cc2noc3ccccc23)CC1
InChIInChI=1S/C23H26N4O3/c1-2-17-7-3-5-9-19(17)24-22(28)16-26-11-13-27(14-12-26)23(29)15-20-18-8-4-6-10-21(18)30-25-20/h3-10H,2,11-16H2,1H3,(H,24,28)/p+1
InChIKeyFYPDYXAMFJOUPK-UHFFFAOYSA-O
XLogP1.30
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022344
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-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8745911
N-(2,3-dimethylphenyl)-2-[4-(2-naphthalen-1-ylacetyl)piperazin-1-ium-1-yl]acetamide
CID 9111340
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132
N-(2-ethylphenyl)-2-[4-[(1R,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide
CID 9022236
N-(2-ethylphenyl)-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9022254
2-(1,2-benzoxazol-3-yl)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
CID 33168189
2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl]-N-propylacetamide
CID 134029509
N-(2-ethylphenyl)-2-[4-(pyrazine-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9022188
2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022276

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide (CID 9370381) is 2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)Cc2noc3ccccc23)CC1.
What is the InChIKey of 2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide?
The InChIKey is FYPDYXAMFJOUPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N4O3/c1-2-17-7-3-5-9-19(17)24-22(28)16-26-11-13-27(14-12-26)23(29)15-20-18-8-4-6-10-21(18)30-25-20/h3-10H,2,11-16H2,1H3,(H,24,28)/p+1.
What are the key properties of 2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide?
2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 407.49 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 9370381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).