N-[(4-cyanophenyl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C20H23FIN5 — CID 111149253

IUPACN-[(4-cyanophenyl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C#N)cc1)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C20H22FN5.HI/c1-23-20(24-15-17-8-6-16(14-22)7-9-17)26-12-10-25(11-13-26)19-5-3-2-4-18(19)21;/h2-9H,10-13,15H2,1H3,(H,23,24);1H
InChIKeyNBBQQFPQIMZKAI-UHFFFAOYSA-N
MW479.34 g/mol
LogP3.21
Rot. Bonds3

About N-[(4-cyanophenyl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[(4-cyanophenyl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111149253) has the molecular formula C20H23FIN5 and a molecular weight of 479.34 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111149253
Molecular FormulaC20H23FIN5
Molecular Weight479.34 g/mol
Exact Mass479.10
IUPAC NameN-[(4-cyanophenyl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C#N)cc1)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C20H22FN5.HI/c1-23-20(24-15-17-8-6-16(14-22)7-9-17)26-12-10-25(11-13-26)19-5-3-2-4-18(19)21;/h2-9H,10-13,15H2,1H3,(H,23,24);1H
InChIKeyNBBQQFPQIMZKAI-UHFFFAOYSA-N
XLogP3.21
TPSA54.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111148783
methyl N-[4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111148975
N-ethyl-4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111149080
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111149038
N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133655
4-(2-fluorophenyl)-N-[[3-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111148823
4-(2-fluorophenyl)-N'-methyl-N-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111148524
4-(2-fluorophenyl)-N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111148870
4-(2-fluorophenyl)-N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111148470
N-[(4-cyanophenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946458
4-(2-fluorophenyl)-N'-methyl-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119130141
N-[(4-cyanophenyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218703

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111149253) is N-[(4-cyanophenyl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(C#N)cc1)N1CCN(c2ccccc2F)CC1.I.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is NBBQQFPQIMZKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5.HI/c1-23-20(24-15-17-8-6-16(14-22)7-9-17)26-12-10-25(11-13-26)19-5-3-2-4-18(19)21;/h2-9H,10-13,15H2,1H3,(H,23,24);1H.
What are the key properties of N-[(4-cyanophenyl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-[(4-cyanophenyl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 479.34 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111149253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).