2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide

C21H31IN4O2 — CID 111178479

IUPAC2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Oc2ccccc2OCC)nc1)NCC(C)C.I
InChIInChI=1S/C21H30N4O2.HI/c1-5-22-21(24-13-16(3)4)25-15-17-11-12-20(23-14-17)27-19-10-8-7-9-18(19)26-6-2;/h7-12,14,16H,5-6,13,15H2,1-4H3,(H2,22,24,25);1H
InChIKeyOMVCOMKLOQNULS-UHFFFAOYSA-N
MW498.41 g/mol
LogP4.60
Rot. Bonds9

About 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide

2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111178479) has the molecular formula C21H31IN4O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111178479
Molecular FormulaC21H31IN4O2
Molecular Weight498.41 g/mol
Exact Mass498.15
IUPAC Name2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Oc2ccccc2OCC)nc1)NCC(C)C.I
InChIInChI=1S/C21H30N4O2.HI/c1-5-22-21(24-13-16(3)4)25-15-17-11-12-20(23-14-17)27-19-10-8-7-9-18(19)26-6-2;/h7-12,14,16H,5-6,13,15H2,1-4H3,(H2,22,24,25);1H
InChIKeyOMVCOMKLOQNULS-UHFFFAOYSA-N
XLogP4.60
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111848574
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937251
1-(4-ethoxybutyl)-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethylguanidine
CID 111945861
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472219
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
CID 111605657
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584702
2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111178474
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111178206
1-butyl-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111051192
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715647
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109411080
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422661

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide (CID 111178479) is 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Oc2ccccc2OCC)nc1)NCC(C)C.I.
What is the InChIKey of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is OMVCOMKLOQNULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.HI/c1-5-22-21(24-13-16(3)4)25-15-17-11-12-20(23-14-17)27-19-10-8-7-9-18(19)26-6-2;/h7-12,14,16H,5-6,13,15H2,1-4H3,(H2,22,24,25);1H.
What are the key properties of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111178479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).