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

C16H26N3O2+ — CID 8529545

IUPACN-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCC[C@H](C)NC(=O)C[NH+]1CCN(c2ccccc2O)CC1
InChIInChI=1S/C16H25N3O2/c1-3-13(2)17-16(21)12-18-8-10-19(11-9-18)14-6-4-5-7-15(14)20/h4-7,13,20H,3,8-12H2,1-2H3,(H,17,21)/p+1/t13-/m0/s1
InChIKeyDBIRTQMRRQDAGY-ZDUSSCGKSA-O
MW292.40 g/mol
LogP0.01
Rot. Bonds5

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

N-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8529545) has the molecular formula C16H26N3O2+ and a molecular weight of 292.40 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8529545
Molecular FormulaC16H26N3O2+
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC NameN-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCC[C@H](C)NC(=O)C[NH+]1CCN(c2ccccc2O)CC1
InChIInChI=1S/C16H25N3O2/c1-3-13(2)17-16(21)12-18-8-10-19(11-9-18)14-6-4-5-7-15(14)20/h4-7,13,20H,3,8-12H2,1-2H3,(H,17,21)/p+1/t13-/m0/s1
InChIKeyDBIRTQMRRQDAGY-ZDUSSCGKSA-O
XLogP0.01
TPSA57.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529542
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528792
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8529566
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 8529020
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8528487
N-[(1S)-1-(2-bromophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528960
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9346548
N-[4-[(2R)-butan-2-yl]phenyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2654815
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 8528949
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529056
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528743
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(2S)-butan-2-yl]acetamide
CID 9223695

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 8529545) is N-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide is CC[C@H](C)NC(=O)C[NH+]1CCN(c2ccccc2O)CC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is DBIRTQMRRQDAGY-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H25N3O2/c1-3-13(2)17-16(21)12-18-8-10-19(11-9-18)14-6-4-5-7-15(14)20/h4-7,13,20H,3,8-12H2,1-2H3,(H,17,21)/p+1/t13-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 292.40 g/mol, XLogP of 0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8529545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).