N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide

C21H25N4O3+ — CID 7826020

IUPACN-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H24N4O3/c26-21(22-18-5-4-16-2-1-3-17(16)14-18)15-23-10-12-24(13-11-23)19-6-8-20(9-7-19)25(27)28/h4-9,14H,1-3,10-13,15H2,(H,22,26)/p+1
InChIKeyFRZCMIMAQQOHLF-UHFFFAOYSA-O
MW381.46 g/mol
LogP1.43
Rot. Bonds5

About N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide

N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 7826020) has the molecular formula C21H25N4O3+ and a molecular weight of 381.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID7826020
Molecular FormulaC21H25N4O3+
Molecular Weight381.46 g/mol
Exact Mass381.19
IUPAC NameN-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C21H24N4O3/c26-21(22-18-5-4-16-2-1-3-17(16)14-18)15-23-10-12-24(13-11-23)19-6-8-20(9-7-19)25(27)28/h4-9,14H,1-3,10-13,15H2,(H,22,26)/p+1
InChIKeyFRZCMIMAQQOHLF-UHFFFAOYSA-O
XLogP1.43
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 51.43
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-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 8590885
N-(3-fluoro-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7923578
N-(2,3-dihydro-1H-inden-5-yl)-2-(4-nitrophenyl)acetamide
CID 9398234
N-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590909
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-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435795
N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7399269
N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590924
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 7016919
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 11940212
2-[methyl-[2-(4-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55354340

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide (CID 7826020) is N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is FRZCMIMAQQOHLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O3/c26-21(22-18-5-4-16-2-1-3-17(16)14-18)15-23-10-12-24(13-11-23)19-6-8-20(9-7-19)25(27)28/h4-9,14H,1-3,10-13,15H2,(H,22,26)/p+1.
What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide?
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 381.46 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 7826020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).