4-ethoxy-N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide

C23H33IN4O3 — CID 111960132

IUPAC4-ethoxy-N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCOc1ccccc1Oc1ccc(CN/C(=N\C)N2CCC(OCC)CC2)cn1.I
InChIInChI=1S/C23H32N4O3.HI/c1-4-28-19-12-14-27(15-13-19)23(24-3)26-17-18-10-11-22(25-16-18)30-21-9-7-6-8-20(21)29-5-2;/h6-11,16,19H,4-5,12-15,17H2,1-3H3,(H,24,26);1H
InChIKeyATADERSVELMYBI-UHFFFAOYSA-N
MW540.45 g/mol
LogP4.47
Rot. Bonds8

About 4-ethoxy-N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide

4-ethoxy-N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111960132) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 4-ethoxy-N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-ethoxy-N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111960132
Molecular FormulaC23H33IN4O3
Molecular Weight540.45 g/mol
Exact Mass540.16
IUPAC Name4-ethoxy-N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCOc1ccccc1Oc1ccc(CN/C(=N\C)N2CCC(OCC)CC2)cn1.I
InChIInChI=1S/C23H32N4O3.HI/c1-4-28-19-12-14-27(15-13-19)23(24-3)26-17-18-10-11-22(25-16-18)30-21-9-7-6-8-20(21)29-5-2;/h6-11,16,19H,4-5,12-15,17H2,1-3H3,(H,24,26);1H
InChIKeyATADERSVELMYBI-UHFFFAOYSA-N
XLogP4.47
TPSA68.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.45
LogP ≤ 54.47
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-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207122
4-ethoxy-N-[(2-ethoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111960028
1-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 110952298
4-ethoxy-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide
CID 111958709
4-ethoxy-N-[2-(2-ethoxyphenyl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958496
4-ethoxy-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958532
N'-methyl-4-phenoxy-N-[(6-propoxy-3-pyridinyl)methyl]piperidine-1-carboximidamide
CID 109425836
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111262215
4-ethoxy-N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959758
4-ethoxy-N-[2-(2-ethoxyphenyl)ethyl]-N'-methylpiperidine-1-carboximidamide
CID 111958497
N'-methyl-4-phenoxy-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426805
1-butyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111152170

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-ethoxy-N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide (CID 111960132) is 4-ethoxy-N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-ethoxy-N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-ethoxy-N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide is CCOc1ccccc1Oc1ccc(CN/C(=N\C)N2CCC(OCC)CC2)cn1.I.
What is the InChIKey of 4-ethoxy-N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is ATADERSVELMYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-4-28-19-12-14-27(15-13-19)23(24-3)26-17-18-10-11-22(25-16-18)30-21-9-7-6-8-20(21)29-5-2;/h6-11,16,19H,4-5,12-15,17H2,1-3H3,(H,24,26);1H.
What are the key properties of 4-ethoxy-N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
4-ethoxy-N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111960132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).