1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone

C19H22N3O3+ — CID 6942423

IUPAC1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C19H21N3O3/c1-15(23)17-4-8-18(9-5-17)21-12-10-20(11-13-21)14-16-2-6-19(7-3-16)22(24)25/h2-9H,10-14H2,1H3/p+1
InChIKeyXIESRYMJOUJYFR-UHFFFAOYSA-O
MW340.40 g/mol
LogP1.70
Rot. Bonds5

About 1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone

1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone (PubChem CID 6942423) has the molecular formula C19H22N3O3+ and a molecular weight of 340.40 g/mol. Its IUPAC name is 1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
PubChem CID6942423
Molecular FormulaC19H22N3O3+
Molecular Weight340.40 g/mol
Exact Mass340.17
IUPAC Name1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C19H21N3O3/c1-15(23)17-4-8-18(9-5-17)21-12-10-20(11-13-21)14-16-2-6-19(7-3-16)22(24)25/h2-9H,10-14H2,1H3/p+1
InChIKeyXIESRYMJOUJYFR-UHFFFAOYSA-O
XLogP1.70
TPSA67.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641
1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6983375
(4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3684044
9-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]carbazole
CID 7060320
1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium
CID 20723203
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
CID 7060343
(4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 3296857
2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 9347538
2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 8590734
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7060345

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone (CID 6942423) is 1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone?
The InChIKey is XIESRYMJOUJYFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N3O3/c1-15(23)17-4-8-18(9-5-17)21-12-10-20(11-13-21)14-16-2-6-19(7-3-16)22(24)25/h2-9H,10-14H2,1H3/p+1.
What are the key properties of 1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone?
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone has a molecular weight of 340.40 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone is sourced from PubChem (CID 6942423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).