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

C20H32F2N6 — CID 109450715

IUPAC4-(2,5-difluorophenyl)-N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CN(C)CCN1C)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C20H32F2N6/c1-4-23-20(24-14-17-15-25(2)7-8-26(17)3)28-11-9-27(10-12-28)19-13-16(21)5-6-18(19)22/h5-6,13,17H,4,7-12,14-15H2,1-3H3,(H,23,24)
InChIKeyCLJARTYWFIALSU-UHFFFAOYSA-N
MW394.51 g/mol
LogP1.30
Rot. Bonds4

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

4-(2,5-difluorophenyl)-N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide (PubChem CID 109450715) has the molecular formula C20H32F2N6 and a molecular weight of 394.51 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide
PubChem CID109450715
Molecular FormulaC20H32F2N6
Molecular Weight394.51 g/mol
Exact Mass394.27
IUPAC Name4-(2,5-difluorophenyl)-N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CN(C)CCN1C)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C20H32F2N6/c1-4-23-20(24-14-17-15-25(2)7-8-26(17)3)28-11-9-27(10-12-28)19-13-16(21)5-6-18(19)22/h5-6,13,17H,4,7-12,14-15H2,1-3H3,(H,23,24)
InChIKeyCLJARTYWFIALSU-UHFFFAOYSA-N
XLogP1.30
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 51.30
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-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 109451237
4-(2,5-difluorophenyl)-N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperazine-1-carboximidamide
CID 109450491
4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 109450545
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'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 109451249
4-(2,5-difluorophenyl)-N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109451118
4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]piperazine-1-carboximidamide
CID 109451205
4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450696
4-(2,5-difluorophenyl)-N-ethyl-N'-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide
CID 109451521
4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 109450801
4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109451178

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide?
The IUPAC name of 4-(2,5-difluorophenyl)-N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide (CID 109450715) is 4-(2,5-difluorophenyl)-N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(2,5-difluorophenyl)-N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide is CCN/C(=N\CC1CN(C)CCN1C)N1CCN(c2cc(F)ccc2F)CC1.
What is the InChIKey of 4-(2,5-difluorophenyl)-N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide?
The InChIKey is CLJARTYWFIALSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F2N6/c1-4-23-20(24-14-17-15-25(2)7-8-26(17)3)28-11-9-27(10-12-28)19-13-16(21)5-6-18(19)22/h5-6,13,17H,4,7-12,14-15H2,1-3H3,(H,23,24).
What are the key properties of 4-(2,5-difluorophenyl)-N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide?
4-(2,5-difluorophenyl)-N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide has a molecular weight of 394.51 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide is sourced from PubChem (CID 109450715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).