1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone

C22H25FN4O6 — CID 22264626

IUPAC1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone
SMILESCc1cc([N+](=O)[O-])c(OCC(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25FN4O6/c1-14-8-19(26(29)30)22(20(9-14)27(31)32)33-13-21(28)25-11-15(2)24(10-16(25)3)12-17-4-6-18(23)7-5-17/h4-9,15-16H,10-13H2,1-3H3
InChIKeyIYUVZVCSBOFWTN-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.45
Rot. Bonds7

About 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone

1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone (PubChem CID 22264626) has the molecular formula C22H25FN4O6 and a molecular weight of 460.46 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone
PubChem CID22264626
Molecular FormulaC22H25FN4O6
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Name1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone
SMILESCc1cc([N+](=O)[O-])c(OCC(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25FN4O6/c1-14-8-19(26(29)30)22(20(9-14)27(31)32)33-13-21(28)25-11-15(2)24(10-16(25)3)12-17-4-6-18(23)7-5-17/h4-9,15-16H,10-13H2,1-3H3
InChIKeyIYUVZVCSBOFWTN-UHFFFAOYSA-N
XLogP3.45
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-methyl-2,6-dinitrophenoxy)ethanone?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone (CID 22264626) is 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone is Cc1cc([N+](=O)[O-])c(OCC(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone?
The InChIKey is IYUVZVCSBOFWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O6/c1-14-8-19(26(29)30)22(20(9-14)27(31)32)33-13-21(28)25-11-15(2)24(10-16(25)3)12-17-4-6-18(23)7-5-17/h4-9,15-16H,10-13H2,1-3H3.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone?
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone has a molecular weight of 460.46 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(4-methyl-2,6-dinitrophenoxy)ethanone is sourced from PubChem (CID 22264626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).