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

C22H30N3O2+ — CID 2654815

IUPACN-[4-[(2R)-butan-2-yl]phenyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCC[C@@H](C)c1ccc(NC(=O)C[NH+]2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C22H29N3O2/c1-3-17(2)18-8-10-19(11-9-18)23-22(27)16-24-12-14-25(15-13-24)20-6-4-5-7-21(20)26/h4-11,17,26H,3,12-16H2,1-2H3,(H,23,27)/p+1/t17-/m1/s1
InChIKeyCYCRRJRQABRYAY-QGZVFWFLSA-O
MW368.50 g/mol
LogP2.25
Rot. Bonds6

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

N-[4-[(2R)-butan-2-yl]phenyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 2654815) has the molecular formula C22H30N3O2+ and a molecular weight of 368.50 g/mol. Its IUPAC name is N-[4-[(2R)-butan-2-yl]phenyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-[(2R)-butan-2-yl]phenyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID2654815
Molecular FormulaC22H30N3O2+
Molecular Weight368.50 g/mol
Exact Mass368.23
IUPAC NameN-[4-[(2R)-butan-2-yl]phenyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCC[C@@H](C)c1ccc(NC(=O)C[NH+]2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C22H29N3O2/c1-3-17(2)18-8-10-19(11-9-18)23-22(27)16-24-12-14-25(15-13-24)20-6-4-5-7-21(20)26/h4-11,17,26H,3,12-16H2,1-2H3,(H,23,27)/p+1/t17-/m1/s1
InChIKeyCYCRRJRQABRYAY-QGZVFWFLSA-O
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 6958621
propan-2-yl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8529003
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
4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide
CID 2697707
ethyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8529311
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 8687474
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
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-(propan-2-ylcarbamoyl)acetamide
CID 8528487
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 8528949

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 2654815) is N-[4-[(2R)-butan-2-yl]phenyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[4-[(2R)-butan-2-yl]phenyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[4-[(2R)-butan-2-yl]phenyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide is CC[C@@H](C)c1ccc(NC(=O)C[NH+]2CCN(c3ccccc3O)CC2)cc1.
What is the InChIKey of N-[4-[(2R)-butan-2-yl]phenyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is CYCRRJRQABRYAY-QGZVFWFLSA-O. The full InChI is InChI=1S/C22H29N3O2/c1-3-17(2)18-8-10-19(11-9-18)23-22(27)16-24-12-14-25(15-13-24)20-6-4-5-7-21(20)26/h4-11,17,26H,3,12-16H2,1-2H3,(H,23,27)/p+1/t17-/m1/s1.
What are the key properties of N-[4-[(2R)-butan-2-yl]phenyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-[4-[(2R)-butan-2-yl]phenyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 368.50 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-butan-2-yl]phenyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2654815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).