1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-methoxy-2-nitrophenoxy)ethanone

C22H26FN3O5 — CID 22264177

IUPAC1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-methoxy-2-nitrophenoxy)ethanone
SMILESCOc1ccc([N+](=O)[O-])c(OCC(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)c1
InChIInChI=1S/C22H26FN3O5/c1-15-12-25(16(2)11-24(15)13-17-4-6-18(23)7-5-17)22(27)14-31-21-10-19(30-3)8-9-20(21)26(28)29/h4-10,15-16H,11-14H2,1-3H3
InChIKeyFUUOWIFWLXVSPX-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.24
Rot. Bonds7

About 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-methoxy-2-nitrophenoxy)ethanone

1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-methoxy-2-nitrophenoxy)ethanone (PubChem CID 22264177) has the molecular formula C22H26FN3O5 and a molecular weight of 431.46 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-methoxy-2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-methoxy-2-nitrophenoxy)ethanone
PubChem CID22264177
Molecular FormulaC22H26FN3O5
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Name1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-methoxy-2-nitrophenoxy)ethanone
SMILESCOc1ccc([N+](=O)[O-])c(OCC(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)c1
InChIInChI=1S/C22H26FN3O5/c1-15-12-25(16(2)11-24(15)13-17-4-6-18(23)7-5-17)22(27)14-31-21-10-19(30-3)8-9-20(21)26(28)29/h4-10,15-16H,11-14H2,1-3H3
InChIKeyFUUOWIFWLXVSPX-UHFFFAOYSA-N
XLogP3.24
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.24
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-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-methoxy-2-nitrophenoxy)ethanone?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-methoxy-2-nitrophenoxy)ethanone (CID 22264177) is 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-methoxy-2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-methoxy-2-nitrophenoxy)ethanone?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-methoxy-2-nitrophenoxy)ethanone is COc1ccc([N+](=O)[O-])c(OCC(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)c1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-methoxy-2-nitrophenoxy)ethanone?
The InChIKey is FUUOWIFWLXVSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O5/c1-15-12-25(16(2)11-24(15)13-17-4-6-18(23)7-5-17)22(27)14-31-21-10-19(30-3)8-9-20(21)26(28)29/h4-10,15-16H,11-14H2,1-3H3.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-methoxy-2-nitrophenoxy)ethanone?
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-methoxy-2-nitrophenoxy)ethanone has a molecular weight of 431.46 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-methoxy-2-nitrophenoxy)ethanone is sourced from PubChem (CID 22264177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).