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

C21H24F2N6 — CID 109451131

IUPAC4-(2,5-difluorophenyl)-N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCc1nc2ccccc2n1C)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H24F2N6/c1-24-21(25-14-20-26-17-5-3-4-6-18(17)27(20)2)29-11-9-28(10-12-29)19-13-15(22)7-8-16(19)23/h3-8,13H,9-12,14H2,1-2H3,(H,24,25)
InChIKeyLBVGGODZOPAHIS-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.75
Rot. Bonds3

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

4-(2,5-difluorophenyl)-N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]piperazine-1-carboximidamide (PubChem CID 109451131) has the molecular formula C21H24F2N6 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]piperazine-1-carboximidamide
PubChem CID109451131
Molecular FormulaC21H24F2N6
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name4-(2,5-difluorophenyl)-N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCc1nc2ccccc2n1C)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H24F2N6/c1-24-21(25-14-20-26-17-5-3-4-6-18(17)27(20)2)29-11-9-28(10-12-29)19-13-15(22)7-8-16(19)23/h3-8,13H,9-12,14H2,1-2H3,(H,24,25)
InChIKeyLBVGGODZOPAHIS-UHFFFAOYSA-N
XLogP2.75
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.75
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-[(6-methoxy-2-pyridinyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450474
4-(2,5-difluorophenyl)-N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide
CID 109451417
4-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450586
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-prop-2-ynylpiperazine-1-carboximidamide
CID 109450655
N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427094
4-(2,5-difluorophenyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 109451613
4-(2,5-difluorophenyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109451022
tert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate
CID 109450581
4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 109450805
N-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109450836
4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 109451577

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]piperazine-1-carboximidamide (CID 109451131) is 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]piperazine-1-carboximidamide is C/N=C(/NCc1nc2ccccc2n1C)N1CCN(c2cc(F)ccc2F)CC1.
What is the InChIKey of 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is LBVGGODZOPAHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6/c1-24-21(25-14-20-26-17-5-3-4-6-18(17)27(20)2)29-11-9-28(10-12-29)19-13-15(22)7-8-16(19)23/h3-8,13H,9-12,14H2,1-2H3,(H,24,25).
What are the key properties of 4-(2,5-difluorophenyl)-N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]piperazine-1-carboximidamide?
4-(2,5-difluorophenyl)-N'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 398.46 g/mol, XLogP of 2.75, 3 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'-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109451131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).