N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

C22H27IN6O — CID 111219766

IUPACN-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(-c2ccccc2)on1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C22H26N6O.HI/c1-2-23-22(28-14-12-27(13-15-28)21-10-6-7-11-24-21)25-17-19-16-20(29-26-19)18-8-4-3-5-9-18;/h3-11,16H,2,12-15,17H2,1H3,(H,23,25);1H
InChIKeyLTQXBNCVRJSVIM-UHFFFAOYSA-N
MW518.40 g/mol
LogP3.64
Rot. Bonds5

About N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111219766) has the molecular formula C22H27IN6O and a molecular weight of 518.40 g/mol. Its IUPAC name is N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111219766
Molecular FormulaC22H27IN6O
Molecular Weight518.40 g/mol
Exact Mass518.13
IUPAC NameN-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(-c2ccccc2)on1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C22H26N6O.HI/c1-2-23-22(28-14-12-27(13-15-28)21-10-6-7-11-24-21)25-17-19-16-20(29-26-19)18-8-4-3-5-9-18;/h3-11,16H,2,12-15,17H2,1H3,(H,23,25);1H
InChIKeyLTQXBNCVRJSVIM-UHFFFAOYSA-N
XLogP3.64
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 53.64
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

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-methylpiperazin-1-yl)-4-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221136
N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220929
N-ethyl-3,3-dimethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111739198
N'-(1-benzofuran-2-ylmethyl)-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111220210
N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 111221134
N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219816
N-ethyl-N'-(3-phenoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219550
N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111220147
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220797
N-ethyl-N'-(2-phenoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219578

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111219766) is N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cc(-c2ccccc2)on1)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is LTQXBNCVRJSVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O.HI/c1-2-23-22(28-14-12-27(13-15-28)21-10-6-7-11-24-21)25-17-19-16-20(29-26-19)18-8-4-3-5-9-18;/h3-11,16H,2,12-15,17H2,1H3,(H,23,25);1H.
What are the key properties of N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 518.40 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111219766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).