2-[1-(2-fluorophenyl)ethyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

C21H25FN4O3 — CID 55837442

IUPAC2-[1-(2-fluorophenyl)ethyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCC(c1ccccc1F)N(C)CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25FN4O3/c1-16(17-7-3-4-8-18(17)22)23(2)15-21(27)25-13-11-24(12-14-25)19-9-5-6-10-20(19)26(28)29/h3-10,16H,11-15H2,1-2H3
InChIKeyILTUYWDGUVDFBJ-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.08
Rot. Bonds6

About 2-[1-(2-fluorophenyl)ethyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

2-[1-(2-fluorophenyl)ethyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 55837442) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)ethyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)ethyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID55837442
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name2-[1-(2-fluorophenyl)ethyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCC(c1ccccc1F)N(C)CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25FN4O3/c1-16(17-7-3-4-8-18(17)22)23(2)15-21(27)25-13-11-24(12-14-25)19-9-5-6-10-20(19)26(28)29/h3-10,16H,11-15H2,1-2H3
InChIKeyILTUYWDGUVDFBJ-UHFFFAOYSA-N
XLogP3.08
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.08
H-Bond Donors ≤ 50
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

2-[1-(2-fluorophenyl)ethyl-methylamino]-1-piperazin-1-ylethanone
CID 61018397
2-[(3,4-difluorophenyl)methyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 55558196
2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 119912513
2-[1-(2-fluorophenyl)ethyl-methylamino]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 87017956
2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 43346839
(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 78973438
2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 55852396
2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 55915888
2-(2-chlorophenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825019
2-(4-hydroxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 78806226
3-[1-(2-fluorophenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 62977945
1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethyl-methylamino]ethanone
CID 60505189

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)ethyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(2-fluorophenyl)ethyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (CID 55837442) is 2-[1-(2-fluorophenyl)ethyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(2-fluorophenyl)ethyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(2-fluorophenyl)ethyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is CC(c1ccccc1F)N(C)CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[1-(2-fluorophenyl)ethyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is ILTUYWDGUVDFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-16(17-7-3-4-8-18(17)22)23(2)15-21(27)25-13-11-24(12-14-25)19-9-5-6-10-20(19)26(28)29/h3-10,16H,11-15H2,1-2H3.
What are the key properties of 2-[1-(2-fluorophenyl)ethyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
2-[1-(2-fluorophenyl)ethyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 400.45 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)ethyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55837442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).