1-ethyl-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C23H34IN5O2 — CID 111415040

IUPAC1-ethyl-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Oc2ccc(OC)cc2)nc1)NCCN1CCCCC1.I
InChIInChI=1S/C23H33N5O2.HI/c1-3-24-23(25-13-16-28-14-5-4-6-15-28)27-18-19-7-12-22(26-17-19)30-21-10-8-20(29-2)9-11-21;/h7-12,17H,3-6,13-16,18H2,1-2H3,(H2,24,25,27);1H
InChIKeyFYUMCILABBYAHB-UHFFFAOYSA-N
MW539.46 g/mol
LogP4.04
Rot. Bonds9

About 1-ethyl-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

1-ethyl-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111415040) has the molecular formula C23H34IN5O2 and a molecular weight of 539.46 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111415040
Molecular FormulaC23H34IN5O2
Molecular Weight539.46 g/mol
Exact Mass539.18
IUPAC Name1-ethyl-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Oc2ccc(OC)cc2)nc1)NCCN1CCCCC1.I
InChIInChI=1S/C23H33N5O2.HI/c1-3-24-23(25-13-16-28-14-5-4-6-15-28)27-18-19-7-12-22(26-17-19)30-21-10-8-20(29-2)9-11-21;/h7-12,17H,3-6,13-16,18H2,1-2H3,(H2,24,25,27);1H
InChIKeyFYUMCILABBYAHB-UHFFFAOYSA-N
XLogP4.04
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
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

1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181682
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416884
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111353512
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111183629
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111182162
1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416008
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111182599
1-ethyl-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-3-[(3-methoxyphenyl)methyl]guanidine
CID 111249833
1-ethyl-3-[(3-fluorophenyl)methyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111877854
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416087
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methoxyethyl)guanidine
CID 110939348
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416780

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111415040) is 1-ethyl-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Oc2ccc(OC)cc2)nc1)NCCN1CCCCC1.I.
What is the InChIKey of 1-ethyl-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is FYUMCILABBYAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2.HI/c1-3-24-23(25-13-16-28-14-5-4-6-15-28)27-18-19-7-12-22(26-17-19)30-21-10-8-20(29-2)9-11-21;/h7-12,17H,3-6,13-16,18H2,1-2H3,(H2,24,25,27);1H.
What are the key properties of 1-ethyl-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111415040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).