4-ethoxy-N-ethyl-N'-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide

C23H33IN4O3 — CID 111960810

IUPAC4-ethoxy-N-ethyl-N'-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Oc2cccc(OC)c2)nc1)N1CCC(OCC)CC1.I
InChIInChI=1S/C23H32N4O3.HI/c1-4-24-23(27-13-11-19(12-14-27)29-5-2)26-17-18-9-10-22(25-16-18)30-21-8-6-7-20(15-21)28-3;/h6-10,15-16,19H,4-5,11-14,17H2,1-3H3,(H,24,26);1H
InChIKeyYLWCFYSVTNQJTP-UHFFFAOYSA-N
MW540.45 g/mol
LogP4.47
Rot. Bonds8

About 4-ethoxy-N-ethyl-N'-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide

4-ethoxy-N-ethyl-N'-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111960810) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 4-ethoxy-N-ethyl-N'-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-ethoxy-N-ethyl-N'-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111960810
Molecular FormulaC23H33IN4O3
Molecular Weight540.45 g/mol
Exact Mass540.16
IUPAC Name4-ethoxy-N-ethyl-N'-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Oc2cccc(OC)c2)nc1)N1CCC(OCC)CC1.I
InChIInChI=1S/C23H32N4O3.HI/c1-4-24-23(27-13-11-19(12-14-27)29-5-2)26-17-18-9-10-22(25-16-18)30-21-8-6-7-20(15-21)28-3;/h6-10,15-16,19H,4-5,11-14,17H2,1-3H3,(H,24,26);1H
InChIKeyYLWCFYSVTNQJTP-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

4-ethoxy-N'-[(3-ethoxyphenyl)methyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958734
4-ethoxy-N-ethyl-N'-[2-(3-methoxyphenoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111959158
4-ethoxy-N-ethyl-N'-[(3-propoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111958892
N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111960032
4-ethoxy-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959876
methyl 1-[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253880
N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959518
4-ethoxy-N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide
CID 111959457
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111262527
N-ethyl-4-(3-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290858
N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959428
1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000486

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-ethyl-N'-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-ethoxy-N-ethyl-N'-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 111960810) is 4-ethoxy-N-ethyl-N'-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-ethoxy-N-ethyl-N'-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-ethoxy-N-ethyl-N'-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(Oc2cccc(OC)c2)nc1)N1CCC(OCC)CC1.I.
What is the InChIKey of 4-ethoxy-N-ethyl-N'-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is YLWCFYSVTNQJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-4-24-23(27-13-11-19(12-14-27)29-5-2)26-17-18-9-10-22(25-16-18)30-21-8-6-7-20(15-21)28-3;/h6-10,15-16,19H,4-5,11-14,17H2,1-3H3,(H,24,26);1H.
What are the key properties of 4-ethoxy-N-ethyl-N'-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide?
4-ethoxy-N-ethyl-N'-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]piperidine-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-ethyl-N'-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111960810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).