4-(2,5-difluorophenyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide

C20H26F2N6 — CID 109451613

IUPAC4-(2,5-difluorophenyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccnc1N(C)C)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C20H26F2N6/c1-23-20(25-14-15-5-4-8-24-19(15)26(2)3)28-11-9-27(10-12-28)18-13-16(21)6-7-17(18)22/h4-8,13H,9-12,14H2,1-3H3,(H,23,25)
InChIKeyHYJMUDVXMYTRAO-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.32
Rot. Bonds4

About 4-(2,5-difluorophenyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide

4-(2,5-difluorophenyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 109451613) has the molecular formula C20H26F2N6 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID109451613
Molecular FormulaC20H26F2N6
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC Name4-(2,5-difluorophenyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccnc1N(C)C)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C20H26F2N6/c1-23-20(25-14-15-5-4-8-24-19(15)26(2)3)28-11-9-27(10-12-28)18-13-16(21)6-7-17(18)22/h4-8,13H,9-12,14H2,1-3H3,(H,23,25)
InChIKeyHYJMUDVXMYTRAO-UHFFFAOYSA-N
XLogP2.32
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.32
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-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide
CID 109451417
4-(2,5-difluorophenyl)-N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109451416
4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 109451577
4-(2,5-difluorophenyl)-N'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 109450655
4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109451190
4-(2,5-difluorophenyl)-N-ethyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109451400
4-(2,5-difluorophenyl)-N-[(6-methoxy-2-pyridinyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450474
4-(2,5-difluorophenyl)-N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]piperazine-1-carboximidamide
CID 109451131
4-(2,5-difluorophenyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109451022
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111148873
N-[(2-bromo-5-fluorophenyl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221387
4-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450586

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-(2,5-difluorophenyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide (CID 109451613) is 4-(2,5-difluorophenyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(2,5-difluorophenyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCc1cccnc1N(C)C)N1CCN(c2cc(F)ccc2F)CC1.
What is the InChIKey of 4-(2,5-difluorophenyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is HYJMUDVXMYTRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N6/c1-23-20(25-14-15-5-4-8-24-19(15)26(2)3)28-11-9-27(10-12-28)18-13-16(21)6-7-17(18)22/h4-8,13H,9-12,14H2,1-3H3,(H,23,25).
What are the key properties of 4-(2,5-difluorophenyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide?
4-(2,5-difluorophenyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 388.47 g/mol, XLogP of 2.32, 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-[[2-(dimethylamino)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 109451613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).