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

C22H30N3O2+ — CID 8529020

IUPAC2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
SMILESCC[C@H](NC(=O)C[NH+]1CCN(c2ccccc2O)CC1)c1ccc(C)cc1
InChIInChI=1S/C22H29N3O2/c1-3-19(18-10-8-17(2)9-11-18)23-22(27)16-24-12-14-25(15-13-24)20-6-4-5-7-21(20)26/h4-11,19,26H,3,12-16H2,1-2H3,(H,23,27)/p+1/t19-/m0/s1
InChIKeyYOSVEXOCLHOSCB-IBGZPJMESA-O
MW368.50 g/mol
LogP1.67
Rot. Bonds6

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

2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide (PubChem CID 8529020) has the molecular formula C22H30N3O2+ and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
PubChem CID8529020
Molecular FormulaC22H30N3O2+
Molecular Weight368.50 g/mol
Exact Mass368.23
IUPAC Name2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
SMILESCC[C@H](NC(=O)C[NH+]1CCN(c2ccccc2O)CC1)c1ccc(C)cc1
InChIInChI=1S/C22H29N3O2/c1-3-19(18-10-8-17(2)9-11-18)23-22(27)16-24-12-14-25(15-13-24)20-6-4-5-7-21(20)26/h4-11,19,26H,3,12-16H2,1-2H3,(H,23,27)/p+1/t19-/m0/s1
InChIKeyYOSVEXOCLHOSCB-IBGZPJMESA-O
XLogP1.67
TPSA57.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 8703554
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9346548
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8529566
N-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529545
N-[(2R)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529542
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 9223397
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 8743501
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528792
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
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-phenylbutyl]acetamide
CID 9346720
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8528487

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
The IUPAC name of 2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide (CID 8529020) is 2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide.
What is the SMILES notation for 2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
The canonical SMILES for 2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide is CC[C@H](NC(=O)C[NH+]1CCN(c2ccccc2O)CC1)c1ccc(C)cc1.
What is the InChIKey of 2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
The InChIKey is YOSVEXOCLHOSCB-IBGZPJMESA-O. The full InChI is InChI=1S/C22H29N3O2/c1-3-19(18-10-8-17(2)9-11-18)23-22(27)16-24-12-14-25(15-13-24)20-6-4-5-7-21(20)26/h4-11,19,26H,3,12-16H2,1-2H3,(H,23,27)/p+1/t19-/m0/s1.
What are the key properties of 2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide has a molecular weight of 368.50 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide is sourced from PubChem (CID 8529020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).