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

C21H25FN4O4 — CID 22264204

IUPAC2-(2-amino-4-nitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCC1CN(C(=O)COc2ccc([N+](=O)[O-])cc2N)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C21H25FN4O4/c1-14-11-25(15(2)10-24(14)12-16-3-5-17(22)6-4-16)21(27)13-30-20-8-7-18(26(28)29)9-19(20)23/h3-9,14-15H,10-13,23H2,1-2H3
InChIKeyMYUXOWUTDFRADJ-UHFFFAOYSA-N
MW416.45 g/mol
LogP2.82
Rot. Bonds6

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

2-(2-amino-4-nitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 22264204) has the molecular formula C21H25FN4O4 and a molecular weight of 416.45 g/mol. Its IUPAC name is 2-(2-amino-4-nitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-amino-4-nitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
PubChem CID22264204
Molecular FormulaC21H25FN4O4
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC Name2-(2-amino-4-nitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCC1CN(C(=O)COc2ccc([N+](=O)[O-])cc2N)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C21H25FN4O4/c1-14-11-25(15(2)10-24(14)12-16-3-5-17(22)6-4-16)21(27)13-30-20-8-7-18(26(28)29)9-19(20)23/h3-9,14-15H,10-13,23H2,1-2H3
InChIKeyMYUXOWUTDFRADJ-UHFFFAOYSA-N
XLogP2.82
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-(2-amino-4-nitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2-amino-4-nitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 22264204) is 2-(2-amino-4-nitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-amino-4-nitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-amino-4-nitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is CC1CN(C(=O)COc2ccc([N+](=O)[O-])cc2N)C(C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 2-(2-amino-4-nitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is MYUXOWUTDFRADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4/c1-14-11-25(15(2)10-24(14)12-16-3-5-17(22)6-4-16)21(27)13-30-20-8-7-18(26(28)29)9-19(20)23/h3-9,14-15H,10-13,23H2,1-2H3.
What are the key properties of 2-(2-amino-4-nitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
2-(2-amino-4-nitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 416.45 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-nitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 22264204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).