4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide

C18H27F2IN4O — CID 109450696

IUPAC4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(CO)CC1)N1CCN(c2cc(F)ccc2F)CC1.I
InChIInChI=1S/C18H26F2N4O.HI/c1-2-21-17(22-12-18(13-25)5-6-18)24-9-7-23(8-10-24)16-11-14(19)3-4-15(16)20;/h3-4,11,25H,2,5-10,12-13H2,1H3,(H,21,22);1H
InChIKeyQPEOALHZJCAYRN-UHFFFAOYSA-N
MW480.34 g/mol
LogP2.44
Rot. Bonds5

About 4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide

4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 109450696) has the molecular formula C18H27F2IN4O and a molecular weight of 480.34 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID109450696
Molecular FormulaC18H27F2IN4O
Molecular Weight480.34 g/mol
Exact Mass480.12
IUPAC Name4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(CO)CC1)N1CCN(c2cc(F)ccc2F)CC1.I
InChIInChI=1S/C18H26F2N4O.HI/c1-2-21-17(22-12-18(13-25)5-6-18)24-9-7-23(8-10-24)16-11-14(19)3-4-15(16)20;/h3-4,11,25H,2,5-10,12-13H2,1H3,(H,21,22);1H
InChIKeyQPEOALHZJCAYRN-UHFFFAOYSA-N
XLogP2.44
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-difluorophenyl)-N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 109451625
4-(2,5-difluorophenyl)-N-ethyl-N'-prop-2-ynylpiperazine-1-carboximidamide
CID 109451231
4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 109450547
4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]piperazine-1-carboximidamide
CID 109451205
4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 109450545
N'-(2-benzylsulfinylethyl)-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 109451216
4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 109451237
4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 109451249
4-(2,5-difluorophenyl)-N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109451264
4-(2,5-difluorophenyl)-N-ethyl-N'-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide
CID 109451521
4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450894
4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450898

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 109450696) is 4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(CO)CC1)N1CCN(c2cc(F)ccc2F)CC1.I.
What is the InChIKey of 4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is QPEOALHZJCAYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N4O.HI/c1-2-21-17(22-12-18(13-25)5-6-18)24-9-7-23(8-10-24)16-11-14(19)3-4-15(16)20;/h3-4,11,25H,2,5-10,12-13H2,1H3,(H,21,22);1H.
What are the key properties of 4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide?
4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 480.34 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109450696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).