tert-butyl N-[4-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-4-oxobutyl]carbamate

C21H32FN4O4+ — CID 9225296

IUPACtert-butyl N-[4-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C21H31FN4O4/c1-21(2,3)30-20(29)23-9-5-8-19(28)26-12-10-25(11-13-26)15-18(27)24-17-7-4-6-16(22)14-17/h4,6-7,14H,5,8-13,15H2,1-3H3,(H,23,29)(H,24,27)/p+1
InChIKeyZBIGXUKKHHJQOC-UHFFFAOYSA-O
MW423.51 g/mol
LogP0.80
Rot. Bonds7

About tert-butyl N-[4-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-4-oxobutyl]carbamate

tert-butyl N-[4-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-4-oxobutyl]carbamate (PubChem CID 9225296) has the molecular formula C21H32FN4O4+ and a molecular weight of 423.51 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-4-oxobutyl]carbamate
PubChem CID9225296
Molecular FormulaC21H32FN4O4+
Molecular Weight423.51 g/mol
Exact Mass423.24
IUPAC Nametert-butyl N-[4-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C21H31FN4O4/c1-21(2,3)30-20(29)23-9-5-8-19(28)26-12-10-25(11-13-26)15-18(27)24-17-7-4-6-16(22)14-17/h4,6-7,14H,5,8-13,15H2,1-3H3,(H,23,29)(H,24,27)/p+1
InChIKeyZBIGXUKKHHJQOC-UHFFFAOYSA-O
XLogP0.80
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8732738
N-(3-fluorophenyl)-2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9020166
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide
CID 8691027
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8591365
N-(3-fluorophenyl)-2-[4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9225284
tert-butyl N-[3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918902
[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8754880
N-(3-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9214441
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9214271
2-[4-(3,4-dichlorobenzoyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9020364
N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9020376
N-(3-fluorophenyl)-2-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-ium-1-yl]acetamide
CID 9020358

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-4-oxobutyl]carbamate (CID 9225296) is tert-butyl N-[4-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)N1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of tert-butyl N-[4-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-4-oxobutyl]carbamate?
The InChIKey is ZBIGXUKKHHJQOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H31FN4O4/c1-21(2,3)30-20(29)23-9-5-8-19(28)26-12-10-25(11-13-26)15-18(27)24-17-7-4-6-16(22)14-17/h4,6-7,14H,5,8-13,15H2,1-3H3,(H,23,29)(H,24,27)/p+1.
What are the key properties of tert-butyl N-[4-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-4-oxobutyl]carbamate?
tert-butyl N-[4-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-4-oxobutyl]carbamate has a molecular weight of 423.51 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-4-oxobutyl]carbamate is sourced from PubChem (CID 9225296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).