N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

C21H28IN7 — CID 111221062

IUPACN'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCn1c(C)nc2ccccc21)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C21H27N7.HI/c1-17-25-18-7-3-4-8-19(18)28(17)12-11-24-21(22-2)27-15-13-26(14-16-27)20-9-5-6-10-23-20;/h3-10H,11-16H2,1-2H3,(H,22,24);1H
InChIKeyOADKQWVIPRKXNH-UHFFFAOYSA-N
MW505.41 g/mol
LogP2.76
Rot. Bonds4

About N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111221062) has the molecular formula C21H28IN7 and a molecular weight of 505.41 g/mol. Its IUPAC name is N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111221062
Molecular FormulaC21H28IN7
Molecular Weight505.41 g/mol
Exact Mass505.15
IUPAC NameN'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCn1c(C)nc2ccccc21)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C21H27N7.HI/c1-17-25-18-7-3-4-8-19(18)28(17)12-11-24-21(22-2)27-15-13-26(14-16-27)20-9-5-6-10-23-20;/h3-10H,11-16H2,1-2H3,(H,22,24);1H
InChIKeyOADKQWVIPRKXNH-UHFFFAOYSA-N
XLogP2.76
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperazine-1-carboximidamide
CID 111185104
N'-methyl-N-(2-methylsulfanylethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221596
N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221006
N'-methyl-4-pyridin-2-yl-N-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide
CID 111219091
N'-methyl-4-pyridin-2-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide
CID 119130932
N,N'-dimethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219018
N'-methyl-N-[(2-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219180
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111352333
N'-methyl-N-[2-(4-methylphenoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220005
N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119130947
N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111220408
N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221607

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111221062) is N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(/NCCn1c(C)nc2ccccc21)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is OADKQWVIPRKXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7.HI/c1-17-25-18-7-3-4-8-19(18)28(17)12-11-24-21(22-2)27-15-13-26(14-16-27)20-9-5-6-10-23-20;/h3-10H,11-16H2,1-2H3,(H,22,24);1H.
What are the key properties of N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 505.41 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111221062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).