1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium

C19H23FN3O4+ — CID 6975714

IUPAC1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
SMILESCOc1cc(C[NH+]2CCN(c3ccccc3F)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H22FN3O4/c1-26-18-11-14(17(23(24)25)12-19(18)27-2)13-21-7-9-22(10-8-21)16-6-4-3-5-15(16)20/h3-6,11-12H,7-10,13H2,1-2H3/p+1
InChIKeyGMDYEIVTBWEDSQ-UHFFFAOYSA-O
MW376.41 g/mol
LogP1.66
Rot. Bonds6

About 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium

1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium (PubChem CID 6975714) has the molecular formula C19H23FN3O4+ and a molecular weight of 376.41 g/mol. Its IUPAC name is 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
PubChem CID6975714
Molecular FormulaC19H23FN3O4+
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
SMILESCOc1cc(C[NH+]2CCN(c3ccccc3F)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H22FN3O4/c1-26-18-11-14(17(23(24)25)12-19(18)27-2)13-21-7-9-22(10-8-21)16-6-4-3-5-15(16)20/h3-6,11-12H,7-10,13H2,1-2H3/p+1
InChIKeyGMDYEIVTBWEDSQ-UHFFFAOYSA-O
XLogP1.66
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium
CID 6962469
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium
CID 9340195
2-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 7446430
1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium
CID 6944337
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 4755043
(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1312765
2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate
CID 7440633
1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608
1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine
CID 87012524
4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate
CID 6983014
1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6939728
1-(2-fluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine
CID 31628269

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium?
The IUPAC name of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium (CID 6975714) is 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium?
The canonical SMILES for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium is COc1cc(C[NH+]2CCN(c3ccccc3F)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium?
The InChIKey is GMDYEIVTBWEDSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22FN3O4/c1-26-18-11-14(17(23(24)25)12-19(18)27-2)13-21-7-9-22(10-8-21)16-6-4-3-5-15(16)20/h3-6,11-12H,7-10,13H2,1-2H3/p+1.
What are the key properties of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium?
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium has a molecular weight of 376.41 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium is sourced from PubChem (CID 6975714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).