4-(2,5-difluorophenyl)-N'-methyl-N-[2-(3-methylmorpholin-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide

C20H32F2IN5O — CID 109450574

IUPAC4-(2,5-difluorophenyl)-N'-methyl-N-[2-(3-methylmorpholin-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)N1CCOCC1C)N1CCN(c2cc(F)ccc2F)CC1.I
InChIInChI=1S/C20H31F2N5O.HI/c1-15(27-10-11-28-14-16(27)2)13-24-20(23-3)26-8-6-25(7-9-26)19-12-17(21)4-5-18(19)22;/h4-5,12,15-16H,6-11,13-14H2,1-3H3,(H,23,24);1H
InChIKeyIVARJRAUKXOWBL-UHFFFAOYSA-N
MW523.41 g/mol
LogP2.39
Rot. Bonds4

About 4-(2,5-difluorophenyl)-N'-methyl-N-[2-(3-methylmorpholin-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide

4-(2,5-difluorophenyl)-N'-methyl-N-[2-(3-methylmorpholin-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 109450574) has the molecular formula C20H32F2IN5O and a molecular weight of 523.41 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N'-methyl-N-[2-(3-methylmorpholin-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-N'-methyl-N-[2-(3-methylmorpholin-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID109450574
Molecular FormulaC20H32F2IN5O
Molecular Weight523.41 g/mol
Exact Mass523.16
IUPAC Name4-(2,5-difluorophenyl)-N'-methyl-N-[2-(3-methylmorpholin-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)N1CCOCC1C)N1CCN(c2cc(F)ccc2F)CC1.I
InChIInChI=1S/C20H31F2N5O.HI/c1-15(27-10-11-28-14-16(27)2)13-24-20(23-3)26-8-6-25(7-9-26)19-12-17(21)4-5-18(19)22;/h4-5,12,15-16H,6-11,13-14H2,1-3H3,(H,23,24);1H
InChIKeyIVARJRAUKXOWBL-UHFFFAOYSA-N
XLogP2.39
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.41
LogP ≤ 52.39
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-difluorophenyl)-N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)piperazine-1-carboximidamide
CID 109450457
4-benzylidene-N'-methyl-N-[2-(3-methylmorpholin-4-yl)propyl]piperidine-1-carboximidamide
CID 109414417
4-(2,5-difluorophenyl)-N'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 109450655
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine
CID 111837832
4-(2,5-difluorophenyl)-N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109451118
N-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109450410
2-(difluoromethoxy)-4-fluoro-N-[(2S)-2-[(3R)-3-methylmorpholin-4-yl]propyl]benzamide
CID 96528871
2-ethyl-N'-methyl-N-[2-(3-methylmorpholin-4-yl)propyl]thiomorpholine-4-carboximidamide
CID 109486720
4-(2,5-difluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109451122
4-(2,5-difluorophenyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109451022
4-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450586
tert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate
CID 109450581

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N'-methyl-N-[2-(3-methylmorpholin-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2,5-difluorophenyl)-N'-methyl-N-[2-(3-methylmorpholin-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide (CID 109450574) is 4-(2,5-difluorophenyl)-N'-methyl-N-[2-(3-methylmorpholin-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-N'-methyl-N-[2-(3-methylmorpholin-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2,5-difluorophenyl)-N'-methyl-N-[2-(3-methylmorpholin-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC(C)N1CCOCC1C)N1CCN(c2cc(F)ccc2F)CC1.I.
What is the InChIKey of 4-(2,5-difluorophenyl)-N'-methyl-N-[2-(3-methylmorpholin-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is IVARJRAUKXOWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2N5O.HI/c1-15(27-10-11-28-14-16(27)2)13-24-20(23-3)26-8-6-25(7-9-26)19-12-17(21)4-5-18(19)22;/h4-5,12,15-16H,6-11,13-14H2,1-3H3,(H,23,24);1H.
What are the key properties of 4-(2,5-difluorophenyl)-N'-methyl-N-[2-(3-methylmorpholin-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
4-(2,5-difluorophenyl)-N'-methyl-N-[2-(3-methylmorpholin-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 523.41 g/mol, XLogP of 2.39, 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'-methyl-N-[2-(3-methylmorpholin-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109450574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).