2-[(3,4-difluorophenyl)methyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

C20H22F2N4O3 — CID 55558196

IUPAC2-[(3,4-difluorophenyl)methyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCN(CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H22F2N4O3/c1-23(13-15-6-7-16(21)17(22)12-15)14-20(27)25-10-8-24(9-11-25)18-4-2-3-5-19(18)26(28)29/h2-7,12H,8-11,13-14H2,1H3
InChIKeyWIAQRWHQHSEIBZ-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.65
Rot. Bonds6

About 2-[(3,4-difluorophenyl)methyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

2-[(3,4-difluorophenyl)methyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 55558196) has the molecular formula C20H22F2N4O3 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID55558196
Molecular FormulaC20H22F2N4O3
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Name2-[(3,4-difluorophenyl)methyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCN(CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H22F2N4O3/c1-23(13-15-6-7-16(21)17(22)12-15)14-20(27)25-10-8-24(9-11-25)18-4-2-3-5-19(18)26(28)29/h2-7,12H,8-11,13-14H2,1H3
InChIKeyWIAQRWHQHSEIBZ-UHFFFAOYSA-N
XLogP2.65
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.65
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-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 55837442
2-(4-hydroxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 78806226
2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 120835856
3-(3,4-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 26555992
2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 55915888
2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 4878382
1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
2-(2-bromo-4-fluorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 34890586
N,N-diethyl-4-[3-[4-(2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 27825980
[4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride
CID 119266930
2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile
CID 103758318
1-[4-(2-nitrophenyl)piperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione
CID 27740983

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (CID 55558196) is 2-[(3,4-difluorophenyl)methyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is CN(CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is WIAQRWHQHSEIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O3/c1-23(13-15-6-7-16(21)17(22)12-15)14-20(27)25-10-8-24(9-11-25)18-4-2-3-5-19(18)26(28)29/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 2-[(3,4-difluorophenyl)methyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
2-[(3,4-difluorophenyl)methyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 404.42 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl-methylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55558196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).