N'-[2-[4-(dimethylamino)phenyl]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

C21H29FIN5 — CID 111089178

IUPACN'-[2-[4-(dimethylamino)phenyl]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCN(C)c1ccc(CC/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1.I
InChIInChI=1S/C21H28FN5.HI/c1-25(2)19-7-3-17(4-8-19)11-12-24-21(23)27-15-13-26(14-16-27)20-9-5-18(22)6-10-20;/h3-10H,11-16H2,1-2H3,(H2,23,24);1H
InChIKeyZZJIOQVLAHLTKR-UHFFFAOYSA-N
MW497.40 g/mol
LogP3.19
Rot. Bonds5

About N'-[2-[4-(dimethylamino)phenyl]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

N'-[2-[4-(dimethylamino)phenyl]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111089178) has the molecular formula C21H29FIN5 and a molecular weight of 497.40 g/mol. Its IUPAC name is N'-[2-[4-(dimethylamino)phenyl]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-[4-(dimethylamino)phenyl]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111089178
Molecular FormulaC21H29FIN5
Molecular Weight497.40 g/mol
Exact Mass497.15
IUPAC NameN'-[2-[4-(dimethylamino)phenyl]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCN(C)c1ccc(CC/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1.I
InChIInChI=1S/C21H28FN5.HI/c1-25(2)19-7-3-17(4-8-19)11-12-24-21(23)27-15-13-26(14-16-27)20-9-5-18(22)6-10-20;/h3-10H,11-16H2,1-2H3,(H2,23,24);1H
InChIKeyZZJIOQVLAHLTKR-UHFFFAOYSA-N
XLogP3.19
TPSA48.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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

4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111025570
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide
CID 111025571
N'-[[4-(dimethylamino)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111033194
4-(4-fluorophenyl)-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111024115
3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
CID 111068257
N'-[2-[butyl(methyl)amino]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111802329
N'-[2-(diethylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111055396
4-(4-fluorophenyl)-N'-pent-3-enylpiperazine-1-carboximidamide;hydroiodide
CID 111813721
N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111099199
N'-[2-(4-fluorophenyl)ethyl]-4-methylpiperidine-1-carboximidamide
CID 110919526
4-(4-fluorophenyl)-N'-[2-(5-methylpyrazin-2-yl)ethyl]piperazine-1-carboximidamide
CID 122098433
4-(4-fluorophenyl)-N'-(4-propan-2-yloxybutyl)piperazine-1-carboximidamide;hydroiodide
CID 110029201

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-(dimethylamino)phenyl]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-[4-(dimethylamino)phenyl]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (CID 111089178) is N'-[2-[4-(dimethylamino)phenyl]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-[4-(dimethylamino)phenyl]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-[4-(dimethylamino)phenyl]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is CN(C)c1ccc(CC/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1.I.
What is the InChIKey of N'-[2-[4-(dimethylamino)phenyl]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ZZJIOQVLAHLTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5.HI/c1-25(2)19-7-3-17(4-8-19)11-12-24-21(23)27-15-13-26(14-16-27)20-9-5-18(22)6-10-20;/h3-10H,11-16H2,1-2H3,(H2,23,24);1H.
What are the key properties of N'-[2-[4-(dimethylamino)phenyl]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
N'-[2-[4-(dimethylamino)phenyl]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 497.40 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-(dimethylamino)phenyl]ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111089178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).