tert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate

C18H26F2N4O2 — CID 109450581

IUPACtert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate
SMILESC/N=C(\NCC(=O)OC(C)(C)C)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C18H26F2N4O2/c1-18(2,3)26-16(25)12-22-17(21-4)24-9-7-23(8-10-24)15-11-13(19)5-6-14(15)20/h5-6,11H,7-10,12H2,1-4H3,(H,21,22)
InChIKeyFLEHQGAHEJCBOI-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.00
Rot. Bonds3

About tert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate

tert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate (PubChem CID 109450581) has the molecular formula C18H26F2N4O2 and a molecular weight of 368.43 g/mol. Its IUPAC name is tert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate
PubChem CID109450581
Molecular FormulaC18H26F2N4O2
Molecular Weight368.43 g/mol
Exact Mass368.20
IUPAC Nametert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate
SMILESC/N=C(\NCC(=O)OC(C)(C)C)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C18H26F2N4O2/c1-18(2,3)26-16(25)12-22-17(21-4)24-9-7-23(8-10-24)15-11-13(19)5-6-14(15)20/h5-6,11H,7-10,12H2,1-4H3,(H,21,22)
InChIKeyFLEHQGAHEJCBOI-UHFFFAOYSA-N
XLogP2.00
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-difluorophenyl)-N'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 109450655
4-(2,5-difluorophenyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109451022
4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 109450805
N-[2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methoxybenzamide
CID 109451341
4-(2,5-difluorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450974
tert-butyl N-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111149232
4-(2,5-difluorophenyl)-N-[(6-methoxy-2-pyridinyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450474
N-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109450836
N-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109450410
1-[[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 109450599
4-(2,5-difluorophenyl)-N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide
CID 109451417
4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 109450801

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate (CID 109450581) is tert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate is C/N=C(\NCC(=O)OC(C)(C)C)N1CCN(c2cc(F)ccc2F)CC1.
What is the InChIKey of tert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate?
The InChIKey is FLEHQGAHEJCBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N4O2/c1-18(2,3)26-16(25)12-22-17(21-4)24-9-7-23(8-10-24)15-11-13(19)5-6-14(15)20/h5-6,11H,7-10,12H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate?
tert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate has a molecular weight of 368.43 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate is sourced from PubChem (CID 109450581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).