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

C22H29N4O3+ — CID 8590924

IUPACN-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
SMILESCC[C@H](C)c1ccccc1NC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H28N4O3/c1-3-17(2)20-6-4-5-7-21(20)23-22(27)16-24-12-14-25(15-13-24)18-8-10-19(11-9-18)26(28)29/h4-11,17H,3,12-16H2,1-2H3,(H,23,27)/p+1/t17-/m0/s1
InChIKeyZPTHLUDUZMPYCT-KRWDZBQOSA-O
MW397.50 g/mol
LogP2.45
Rot. Bonds7

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

N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8590924) has the molecular formula C22H29N4O3+ and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8590924
Molecular FormulaC22H29N4O3+
Molecular Weight397.50 g/mol
Exact Mass397.22
IUPAC NameN-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
SMILESCC[C@H](C)c1ccccc1NC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H28N4O3/c1-3-17(2)20-6-4-5-7-21(20)23-22(27)16-24-12-14-25(15-13-24)18-8-10-19(11-9-18)26(28)29/h4-11,17H,3,12-16H2,1-2H3,(H,23,27)/p+1/t17-/m0/s1
InChIKeyZPTHLUDUZMPYCT-KRWDZBQOSA-O
XLogP2.45
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetylpiperazin-1-ium-1-yl)-N-[2-[(2S)-butan-2-yl]phenyl]acetamide
CID 8904341
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 8590885
N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592506
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8590814
N-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590909
N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687635
N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687643
N-(2-methylpropyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590984
N-(5-chloro-2-methoxyphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7939536
N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 9288488
N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7399269
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate
CID 2502177

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide (CID 8590924) is N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide is CC[C@H](C)c1ccccc1NC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is ZPTHLUDUZMPYCT-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H28N4O3/c1-3-17(2)20-6-4-5-7-21(20)23-22(27)16-24-12-14-25(15-13-24)18-8-10-19(11-9-18)26(28)29/h4-11,17H,3,12-16H2,1-2H3,(H,23,27)/p+1/t17-/m0/s1.
What are the key properties of N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide?
N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 397.50 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8590924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).