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

C23H38N4O2+2 — CID 8679883

IUPAC2-[4-[2-(azocan-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)C[NH+]2CCCCCCC2)CC1
InChIInChI=1S/C23H36N4O2/c1-2-20-10-6-7-11-21(20)24-22(28)18-26-14-16-27(17-15-26)23(29)19-25-12-8-4-3-5-9-13-25/h6-7,10-11H,2-5,8-9,12-19H2,1H3,(H,24,28)/p+2
InChIKeyHOTCHKODXLNIPJ-UHFFFAOYSA-P
MW402.58 g/mol
LogP-0.24
Rot. Bonds6

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

2-[4-[2-(azocan-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 8679883) has the molecular formula C23H38N4O2+2 and a molecular weight of 402.58 g/mol. Its IUPAC name is 2-[4-[2-(azocan-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(azocan-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
PubChem CID8679883
Molecular FormulaC23H38N4O2+2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC Name2-[4-[2-(azocan-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)C[NH+]2CCCCCCC2)CC1
InChIInChI=1S/C23H36N4O2/c1-2-20-10-6-7-11-21(20)24-22(28)18-26-14-16-27(17-15-26)23(29)19-25-12-8-4-3-5-9-13-25/h6-7,10-11H,2-5,8-9,12-19H2,1H3,(H,24,28)/p+2
InChIKeyHOTCHKODXLNIPJ-UHFFFAOYSA-P
XLogP-0.24
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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
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-acetylpiperazin-1-ium-1-yl)-N-(2-fluorophenyl)acetamide
CID 8904357
2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022276
N-(2-ethylphenyl)-2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-ium-1-yl]acetamide
CID 9022310
2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9370381
2-[4-(3,4-dimethylbenzoyl)piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022256
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-(pyrazine-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9022188
N-(2-ethylphenyl)-2-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9022442

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azocan-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-[4-[2-(azocan-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide (CID 8679883) is 2-[4-[2-(azocan-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(azocan-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-(azocan-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)C[NH+]2CCCCCCC2)CC1.
What is the InChIKey of 2-[4-[2-(azocan-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide?
The InChIKey is HOTCHKODXLNIPJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H36N4O2/c1-2-20-10-6-7-11-21(20)24-22(28)18-26-14-16-27(17-15-26)23(29)19-25-12-8-4-3-5-9-13-25/h6-7,10-11H,2-5,8-9,12-19H2,1H3,(H,24,28)/p+2.
What are the key properties of 2-[4-[2-(azocan-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide?
2-[4-[2-(azocan-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 402.58 g/mol, XLogP of -0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azocan-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 8679883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).