N'-(1-benzofuran-2-ylmethyl)-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

C21H26IN5O — CID 111220210

IUPACN'-(1-benzofuran-2-ylmethyl)-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc2ccccc2o1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C21H25N5O.HI/c1-2-22-21(24-16-18-15-17-7-3-4-8-19(17)27-18)26-13-11-25(12-14-26)20-9-5-6-10-23-20;/h3-10,15H,2,11-14,16H2,1H3,(H,22,24);1H
InChIKeyYOHWEPHVFDCAIZ-UHFFFAOYSA-N
MW491.38 g/mol
LogP3.73
Rot. Bonds4

About N'-(1-benzofuran-2-ylmethyl)-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-(1-benzofuran-2-ylmethyl)-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111220210) has the molecular formula C21H26IN5O and a molecular weight of 491.38 g/mol. Its IUPAC name is N'-(1-benzofuran-2-ylmethyl)-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(1-benzofuran-2-ylmethyl)-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111220210
Molecular FormulaC21H26IN5O
Molecular Weight491.38 g/mol
Exact Mass491.12
IUPAC NameN'-(1-benzofuran-2-ylmethyl)-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc2ccccc2o1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C21H25N5O.HI/c1-2-22-21(24-16-18-15-17-7-3-4-8-19(17)27-18)26-13-11-25(12-14-26)20-9-5-6-10-23-20;/h3-10,15H,2,11-14,16H2,1H3,(H,22,24);1H
InChIKeyYOHWEPHVFDCAIZ-UHFFFAOYSA-N
XLogP3.73
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221286
N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221394
N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219816
N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221136
N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219766
N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111220147
N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220929
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220797
N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111220476
N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219682
N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111220408
N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 111221134

Frequently Asked Questions

What is the IUPAC name of N'-(1-benzofuran-2-ylmethyl)-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-(1-benzofuran-2-ylmethyl)-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111220210) is N'-(1-benzofuran-2-ylmethyl)-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(1-benzofuran-2-ylmethyl)-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-(1-benzofuran-2-ylmethyl)-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cc2ccccc2o1)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of N'-(1-benzofuran-2-ylmethyl)-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is YOHWEPHVFDCAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O.HI/c1-2-22-21(24-16-18-15-17-7-3-4-8-19(17)27-18)26-13-11-25(12-14-26)20-9-5-6-10-23-20;/h3-10,15H,2,11-14,16H2,1H3,(H,22,24);1H.
What are the key properties of N'-(1-benzofuran-2-ylmethyl)-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-(1-benzofuran-2-ylmethyl)-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 491.38 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-benzofuran-2-ylmethyl)-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111220210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).