2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenyl-N-propan-2-ylacetamide

C21H27N4O3+ — CID 8590828

IUPAC2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenyl-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
InChIInChI=1S/C21H26N4O3/c1-17(2)24(19-6-4-3-5-7-19)21(26)16-22-12-14-23(15-13-22)18-8-10-20(11-9-18)25(27)28/h3-11,17H,12-16H2,1-2H3/p+1
InChIKeyFOKUSHOXCSUGNY-UHFFFAOYSA-O
MW383.47 g/mol
LogP1.74
Rot. Bonds6

About 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenyl-N-propan-2-ylacetamide

2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenyl-N-propan-2-ylacetamide (PubChem CID 8590828) has the molecular formula C21H27N4O3+ and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenyl-N-propan-2-ylacetamide
PubChem CID8590828
Molecular FormulaC21H27N4O3+
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC Name2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenyl-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
InChIInChI=1S/C21H26N4O3/c1-17(2)24(19-6-4-3-5-7-19)21(26)16-22-12-14-23(15-13-22)18-8-10-20(11-9-18)25(27)28/h3-11,17H,12-16H2,1-2H3/p+1
InChIKeyFOKUSHOXCSUGNY-UHFFFAOYSA-O
XLogP1.74
TPSA71.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.74
H-Bond Donors ≤ 51
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-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8590814
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 8590885
N-(2-methylpropyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590984
2-morpholin-4-ium-4-yl-N-phenyl-N-propan-2-ylacetamide
CID 2303532
N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590924
(1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
CID 6952641
N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9347535
1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium
CID 7366059
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423
2-(dimethylamino)-N-(4-nitrophenyl)-N-propan-2-ylacetamide
CID 23507202
1-[(2R)-2,6-dimethylhept-5-enyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7441180

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenyl-N-propan-2-ylacetamide (CID 8590828) is 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenyl-N-propan-2-ylacetamide is CC(C)N(C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1.
What is the InChIKey of 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenyl-N-propan-2-ylacetamide?
The InChIKey is FOKUSHOXCSUGNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4O3/c1-17(2)24(19-6-4-3-5-7-19)21(26)16-22-12-14-23(15-13-22)18-8-10-20(11-9-18)25(27)28/h3-11,17H,12-16H2,1-2H3/p+1.
What are the key properties of 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenyl-N-propan-2-ylacetamide?
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 383.47 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 8590828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).