N'-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

C21H26FIN6 — CID 111064225

IUPACN'-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCCc1nc2ccccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H25FN6.HI/c22-16-7-9-17(10-8-16)27-12-14-28(15-13-27)21(23)24-11-3-6-20-25-18-4-1-2-5-19(18)26-20;/h1-2,4-5,7-10H,3,6,11-15H2,(H2,23,24)(H,25,26);1H
InChIKeyFAKYRQOJXFAYIP-UHFFFAOYSA-N
MW508.38 g/mol
LogP3.39
Rot. Bonds5

About N'-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

N'-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111064225) has the molecular formula C21H26FIN6 and a molecular weight of 508.38 g/mol. Its IUPAC name is N'-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111064225
Molecular FormulaC21H26FIN6
Molecular Weight508.38 g/mol
Exact Mass508.12
IUPAC NameN'-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCCc1nc2ccccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H25FN6.HI/c22-16-7-9-17(10-8-16)27-12-14-28(15-13-27)21(23)24-11-3-6-20-25-18-4-1-2-5-19(18)26-20;/h1-2,4-5,7-10H,3,6,11-15H2,(H2,23,24)(H,25,26);1H
InChIKeyFAKYRQOJXFAYIP-UHFFFAOYSA-N
XLogP3.39
TPSA73.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111033752
N-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111164931
N'-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-1-carboximidamide
CID 111033753
4-(4-fluorophenyl)-N'-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119145902
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111025570
4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111043439
N'-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylpiperidine-1-carboximidamide
CID 110919750
4-(4-fluorophenyl)-N'-(6-methylsulfanylhexyl)piperazine-1-carboximidamide;hydroiodide
CID 110032064
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide
CID 111025571
N'-[2-(benzimidazol-1-yl)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119118212
4-(4-fluorophenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide
CID 111042651
4-(4-fluorophenyl)-N'-[3-(3-methoxyphenyl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111099363

Frequently Asked Questions

What is the IUPAC name of N'-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (CID 111064225) is N'-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CCCc1nc2ccccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N'-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is FAKYRQOJXFAYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6.HI/c22-16-7-9-17(10-8-16)27-12-14-28(15-13-27)21(23)24-11-3-6-20-25-18-4-1-2-5-19(18)26-20;/h1-2,4-5,7-10H,3,6,11-15H2,(H2,23,24)(H,25,26);1H.
What are the key properties of N'-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
N'-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 508.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111064225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).