N-(3-fluoro-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide

C19H22FN4O3+ — CID 7923578

IUPACN-(3-fluoro-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1F
InChIInChI=1S/C19H21FN4O3/c1-14-2-3-15(12-18(14)20)21-19(25)13-22-8-10-23(11-9-22)16-4-6-17(7-5-16)24(26)27/h2-7,12H,8-11,13H2,1H3,(H,21,25)/p+1
InChIKeyRXNDPAXNQLPXOS-UHFFFAOYSA-O
MW373.41 g/mol
LogP1.39
Rot. Bonds5

About N-(3-fluoro-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide

N-(3-fluoro-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 7923578) has the molecular formula C19H22FN4O3+ and a molecular weight of 373.41 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID7923578
Molecular FormulaC19H22FN4O3+
Molecular Weight373.41 g/mol
Exact Mass373.17
IUPAC NameN-(3-fluoro-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1F
InChIInChI=1S/C19H21FN4O3/c1-14-2-3-15(12-18(14)20)21-19(25)13-22-8-10-23(11-9-22)16-4-6-17(7-5-16)24(26)27/h2-7,12H,8-11,13H2,1H3,(H,21,25)/p+1
InChIKeyRXNDPAXNQLPXOS-UHFFFAOYSA-O
XLogP1.39
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.39
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

N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7826020
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 8590885
N-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590909
2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7419228
N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6979251
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2656205
N-(3,4-difluorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 8590859
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 7016919
N-(5-chloro-2-methoxyphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7939536
N-(2-methylpropyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590984
2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide
CID 6978066
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704189

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide (CID 7923578) is N-(3-fluoro-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide is Cc1ccc(NC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is RXNDPAXNQLPXOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21FN4O3/c1-14-2-3-15(12-18(14)20)21-19(25)13-22-8-10-23(11-9-22)16-4-6-17(7-5-16)24(26)27/h2-7,12H,8-11,13H2,1H3,(H,21,25)/p+1.
What are the key properties of N-(3-fluoro-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide?
N-(3-fluoro-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 373.41 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 7923578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).