3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide

C20H23FN4O3 — CID 33402077

IUPAC3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
SMILESCc1c(NC(=O)CCN2CCN(c3ccccc3F)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H23FN4O3/c1-15-17(6-4-8-18(15)25(27)28)22-20(26)9-10-23-11-13-24(14-12-23)19-7-3-2-5-16(19)21/h2-8H,9-14H2,1H3,(H,22,26)
InChIKeyXRTAMHIUEKFVKN-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.19
Rot. Bonds6

About 3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide

3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide (PubChem CID 33402077) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is 3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
PubChem CID33402077
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
SMILESCc1c(NC(=O)CCN2CCN(c3ccccc3F)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H23FN4O3/c1-15-17(6-4-8-18(15)25(27)28)22-20(26)9-10-23-11-13-24(14-12-23)19-7-3-2-5-16(19)21/h2-8H,9-14H2,1H3,(H,22,26)
InChIKeyXRTAMHIUEKFVKN-UHFFFAOYSA-N
XLogP3.19
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
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

3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 46518150
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide;hydrochloride
CID 44782286
3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 38752016
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 109029939
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)propanamide
CID 771783
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 9394683
3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 112810324
(3S,4S)-1-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953906
N-(2-methyl-3-nitrophenyl)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide
CID 46564093
N-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18097679
3-(2,5-dioxopyrrolidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide
CID 29354387
N-(5-methyl-1,2-oxazol-3-yl)-3-[4-(2-nitrophenyl)piperazin-1-yl]propanamide
CID 38065563

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide?
The IUPAC name of 3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide (CID 33402077) is 3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide.
What is the SMILES notation for 3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide?
The canonical SMILES for 3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide is Cc1c(NC(=O)CCN2CCN(c3ccccc3F)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide?
The InChIKey is XRTAMHIUEKFVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-15-17(6-4-8-18(15)25(27)28)22-20(26)9-10-23-11-13-24(14-12-23)19-7-3-2-5-16(19)21/h2-8H,9-14H2,1H3,(H,22,26).
What are the key properties of 3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide?
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide has a molecular weight of 386.43 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide is sourced from PubChem (CID 33402077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).