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

C19H22FN3O4 — CID 1240297

IUPAC1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine
SMILESCOc1cc(CN2CCN(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
InChIKeyGMDYEIVTBWEDSQ-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.07
Rot. Bonds6

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

1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine (PubChem CID 1240297) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine
PubChem CID1240297
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine
SMILESCOc1cc(CN2CCN(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
InChIKeyGMDYEIVTBWEDSQ-UHFFFAOYSA-N
XLogP3.07
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine?
The IUPAC name of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine (CID 1240297) is 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine.
What is the SMILES notation for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine?
The canonical SMILES for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine is COc1cc(CN2CCN(c3ccccc3F)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine?
The InChIKey is GMDYEIVTBWEDSQ-UHFFFAOYSA-N. 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.
What are the key properties of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine?
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine has a molecular weight of 375.40 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazine is sourced from PubChem (CID 1240297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).