N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

C22H32IN5O2 — CID 111219476

IUPACN-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCCOC)c1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C22H31N5O2.HI/c1-3-23-22(25-18-19-7-6-8-20(17-19)29-16-15-28-2)27-13-11-26(12-14-27)21-9-4-5-10-24-21;/h4-10,17H,3,11-16,18H2,1-2H3,(H,23,25);1H
InChIKeyCJVOJUYEPDXQIN-UHFFFAOYSA-N
MW525.44 g/mol
LogP3.01
Rot. Bonds8

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

N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111219476) has the molecular formula C22H32IN5O2 and a molecular weight of 525.44 g/mol. Its IUPAC name is N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111219476
Molecular FormulaC22H32IN5O2
Molecular Weight525.44 g/mol
Exact Mass525.16
IUPAC NameN-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCCOC)c1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C22H31N5O2.HI/c1-3-23-22(25-18-19-7-6-8-20(17-19)29-16-15-28-2)27-13-11-26(12-14-27)21-9-4-5-10-24-21;/h4-10,17H,3,11-16,18H2,1-2H3,(H,23,25);1H
InChIKeyCJVOJUYEPDXQIN-UHFFFAOYSA-N
XLogP3.01
TPSA62.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111219773
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220797
N-ethyl-N'-(2-methoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219949
N-ethyl-N'-(2-phenoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219578
N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221054
N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 111221134
N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221136
N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207473
2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111983900
N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111220147
N-ethyl-N'-(3-phenoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219550
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219239

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111219476) is N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(OCCOC)c1)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is CJVOJUYEPDXQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2.HI/c1-3-23-22(25-18-19-7-6-8-20(17-19)29-16-15-28-2)27-13-11-26(12-14-27)21-9-4-5-10-24-21;/h4-10,17H,3,11-16,18H2,1-2H3,(H,23,25);1H.
What are the key properties of N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 525.44 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111219476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).