N-[(5-cyano-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C21H25FIN5O — CID 111498417

IUPACN-[(5-cyano-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cc(C#N)ccc1F)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C21H24FN5O.HI/c1-24-21(25-15-17-13-16(14-23)3-8-20(17)22)27-11-9-26(10-12-27)18-4-6-19(28-2)7-5-18;/h3-8,13H,9-12,15H2,1-2H3,(H,24,25);1H
InChIKeyQEHTZPYSXHTVTR-UHFFFAOYSA-N
MW509.37 g/mol
LogP3.22
Rot. Bonds4

About N-[(5-cyano-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[(5-cyano-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111498417) has the molecular formula C21H25FIN5O and a molecular weight of 509.37 g/mol. Its IUPAC name is N-[(5-cyano-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(5-cyano-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111498417
Molecular FormulaC21H25FIN5O
Molecular Weight509.37 g/mol
Exact Mass509.11
IUPAC NameN-[(5-cyano-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cc(C#N)ccc1F)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C21H24FN5O.HI/c1-24-21(25-15-17-13-16(14-23)3-8-20(17)22)27-11-9-26(10-12-27)18-4-6-19(28-2)7-5-18;/h3-8,13H,9-12,15H2,1-2H3,(H,24,25);1H
InChIKeyQEHTZPYSXHTVTR-UHFFFAOYSA-N
XLogP3.22
TPSA63.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

2-[4-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
CID 111498887
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111521588
4-(4-fluorophenyl)-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111165022
N-[(5-cyano-2-fluorophenyl)methyl]-4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111498983
4-benzylidene-N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylpiperidine-1-carboximidamide
CID 109414690
N-[(5-cyano-2-fluorophenyl)methyl]-3-(diethylamino)-N'-methylpyrrolidine-1-carboximidamide
CID 111992031
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111243126
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111242503
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961407
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242263
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111165396
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111242282

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyano-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(5-cyano-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111498417) is N-[(5-cyano-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(5-cyano-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(5-cyano-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cc(C#N)ccc1F)N1CCN(c2ccc(OC)cc2)CC1.I.
What is the InChIKey of N-[(5-cyano-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is QEHTZPYSXHTVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O.HI/c1-24-21(25-15-17-13-16(14-23)3-8-20(17)22)27-11-9-26(10-12-27)18-4-6-19(28-2)7-5-18;/h3-8,13H,9-12,15H2,1-2H3,(H,24,25);1H.
What are the key properties of N-[(5-cyano-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-[(5-cyano-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 509.37 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyano-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111498417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).