4-(4-fluorophenyl)-N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide

C21H36FIN6 — CID 111164936

IUPAC4-(4-fluorophenyl)-N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCN(C)CC1)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C21H35FN6.HI/c1-23-21(24-9-3-4-10-26-13-11-25(2)12-14-26)28-17-15-27(16-18-28)20-7-5-19(22)6-8-20;/h5-8H,3-4,9-18H2,1-2H3,(H,23,24);1H
InChIKeyGPALZEJNXKFQKC-UHFFFAOYSA-N
MW518.46 g/mol
LogP2.17
Rot. Bonds6

About 4-(4-fluorophenyl)-N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide

4-(4-fluorophenyl)-N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111164936) has the molecular formula C21H36FIN6 and a molecular weight of 518.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111164936
Molecular FormulaC21H36FIN6
Molecular Weight518.46 g/mol
Exact Mass518.20
IUPAC Name4-(4-fluorophenyl)-N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCN(C)CC1)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C21H35FN6.HI/c1-23-21(24-9-3-4-10-26-13-11-25(2)12-14-26)28-17-15-27(16-18-28)20-7-5-19(22)6-8-20;/h5-8H,3-4,9-18H2,1-2H3,(H,23,24);1H
InChIKeyGPALZEJNXKFQKC-UHFFFAOYSA-N
XLogP2.17
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 111165309
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110853267
N-butan-2-yl-3-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 111165416
4-(4-fluorophenyl)-N'-methyl-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide
CID 111165836
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210034
4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 111290033
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995416
N',4-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111210597
2-chloro-N-[2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111165221
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435028
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206857
4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 110959674

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(4-fluorophenyl)-N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide (CID 111164936) is 4-(4-fluorophenyl)-N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCN1CCN(C)CC1)N1CCN(c2ccc(F)cc2)CC1.I.
What is the InChIKey of 4-(4-fluorophenyl)-N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is GPALZEJNXKFQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FN6.HI/c1-23-21(24-9-3-4-10-26-13-11-25(2)12-14-26)28-17-15-27(16-18-28)20-7-5-19(22)6-8-20;/h5-8H,3-4,9-18H2,1-2H3,(H,23,24);1H.
What are the key properties of 4-(4-fluorophenyl)-N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide?
4-(4-fluorophenyl)-N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 518.46 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111164936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).