2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide

C17H28N3O2+ — CID 8691263

IUPAC2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide
SMILESCCC[C@H](C)NC(=O)C[NH+]1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C17H27N3O2/c1-3-4-14(2)18-17(22)13-19-9-11-20(12-10-19)15-5-7-16(21)8-6-15/h5-8,14,21H,3-4,9-13H2,1-2H3,(H,18,22)/p+1/t14-/m0/s1
InChIKeyLXZNVCBGKNZDBZ-AWEZNQCLSA-O
MW306.43 g/mol
LogP0.40
Rot. Bonds6

About 2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide

2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide (PubChem CID 8691263) has the molecular formula C17H28N3O2+ and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide
PubChem CID8691263
Molecular FormulaC17H28N3O2+
Molecular Weight306.43 g/mol
Exact Mass306.22
IUPAC Name2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide
SMILESCCC[C@H](C)NC(=O)C[NH+]1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C17H27N3O2/c1-3-4-14(2)18-17(22)13-19-9-11-20(12-10-19)15-5-7-16(21)8-6-15/h5-8,14,21H,3-4,9-13H2,1-2H3,(H,18,22)/p+1/t14-/m0/s1
InChIKeyLXZNVCBGKNZDBZ-AWEZNQCLSA-O
XLogP0.40
TPSA57.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8690331
N-[(2R)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8548238
N-[(1S)-1-phenylbutyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 9345025
N-(2,6-diethylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8690899
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9346465
N-[(2R)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529542
N-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529545
propan-2-yl 4-[[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8690545
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704097
2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 9445704
2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8691283
N-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8548223

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide?
The IUPAC name of 2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide (CID 8691263) is 2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide.
What is the SMILES notation for 2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide?
The canonical SMILES for 2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide is CCC[C@H](C)NC(=O)C[NH+]1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of 2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide?
The InChIKey is LXZNVCBGKNZDBZ-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H27N3O2/c1-3-4-14(2)18-17(22)13-19-9-11-20(12-10-19)15-5-7-16(21)8-6-15/h5-8,14,21H,3-4,9-13H2,1-2H3,(H,18,22)/p+1/t14-/m0/s1.
What are the key properties of 2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide?
2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide has a molecular weight of 306.43 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide is sourced from PubChem (CID 8691263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).