4-(2,5-difluorophenyl)-N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethylpiperazine-1-carboximidamide

C21H32F2N4O — CID 109451625

IUPAC4-(2,5-difluorophenyl)-N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(CCOCC)CC1)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H32F2N4O/c1-3-24-20(25-16-21(7-8-21)9-14-28-4-2)27-12-10-26(11-13-27)19-15-17(22)5-6-18(19)23/h5-6,15H,3-4,7-14,16H2,1-2H3,(H,24,25)
InChIKeyGVJDAGBVGHAOKD-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.26
Rot. Bonds8

About 4-(2,5-difluorophenyl)-N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethylpiperazine-1-carboximidamide

4-(2,5-difluorophenyl)-N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethylpiperazine-1-carboximidamide (PubChem CID 109451625) has the molecular formula C21H32F2N4O and a molecular weight of 394.51 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethylpiperazine-1-carboximidamide
PubChem CID109451625
Molecular FormulaC21H32F2N4O
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Name4-(2,5-difluorophenyl)-N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(CCOCC)CC1)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H32F2N4O/c1-3-24-20(25-16-21(7-8-21)9-14-28-4-2)27-12-10-26(11-13-27)19-15-17(22)5-6-18(19)23/h5-6,15H,3-4,7-14,16H2,1-2H3,(H,24,25)
InChIKeyGVJDAGBVGHAOKD-UHFFFAOYSA-N
XLogP3.26
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109451264
4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450696
4-(2,5-difluorophenyl)-N-ethyl-N'-prop-2-ynylpiperazine-1-carboximidamide
CID 109451231
4-(2,5-difluorophenyl)-N-ethyl-N'-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide
CID 109451521
4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 109450547
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-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
4-(2,5-difluorophenyl)-N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 109450715
4-(2,5-difluorophenyl)-N'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 109450655
4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450894

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethylpiperazine-1-carboximidamide?
The IUPAC name of 4-(2,5-difluorophenyl)-N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethylpiperazine-1-carboximidamide (CID 109451625) is 4-(2,5-difluorophenyl)-N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(2,5-difluorophenyl)-N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethylpiperazine-1-carboximidamide is CCN/C(=N\CC1(CCOCC)CC1)N1CCN(c2cc(F)ccc2F)CC1.
What is the InChIKey of 4-(2,5-difluorophenyl)-N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethylpiperazine-1-carboximidamide?
The InChIKey is GVJDAGBVGHAOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2N4O/c1-3-24-20(25-16-21(7-8-21)9-14-28-4-2)27-12-10-26(11-13-27)19-15-17(22)5-6-18(19)23/h5-6,15H,3-4,7-14,16H2,1-2H3,(H,24,25).
What are the key properties of 4-(2,5-difluorophenyl)-N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethylpiperazine-1-carboximidamide?
4-(2,5-difluorophenyl)-N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethylpiperazine-1-carboximidamide has a molecular weight of 394.51 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethylpiperazine-1-carboximidamide is sourced from PubChem (CID 109451625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).