1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide

C21H31IN4O2 — CID 111000486

IUPAC1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Oc2cccc(OC)c2)nc1)NC(C)C(C)C.I
InChIInChI=1S/C21H30N4O2.HI/c1-6-22-21(25-16(4)15(2)3)24-14-17-10-11-20(23-13-17)27-19-9-7-8-18(12-19)26-5;/h7-13,15-16H,6,14H2,1-5H3,(H2,22,24,25);1H
InChIKeyFWMQLZIYLQCKJX-UHFFFAOYSA-N
MW498.41 g/mol
LogP4.60
Rot. Bonds8

About 1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide

1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111000486) has the molecular formula C21H31IN4O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
PubChem CID111000486
Molecular FormulaC21H31IN4O2
Molecular Weight498.41 g/mol
Exact Mass498.15
IUPAC Name1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Oc2cccc(OC)c2)nc1)NC(C)C(C)C.I
InChIInChI=1S/C21H30N4O2.HI/c1-6-22-21(25-16(4)15(2)3)24-14-17-10-11-20(23-13-17)27-19-9-7-8-18(12-19)26-5;/h7-13,15-16H,6,14H2,1-5H3,(H2,22,24,25);1H
InChIKeyFWMQLZIYLQCKJX-UHFFFAOYSA-N
XLogP4.60
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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

1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(3-methylbutan-2-yl)guanidine
CID 111000487
1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627246
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111353621
1-ethyl-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-3-[(3-methoxyphenyl)methyl]guanidine
CID 111249833
2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111051273
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125780
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111262527
1-ethyl-3-[(3-fluorophenyl)methyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111877854
4-ethoxy-N-ethyl-N'-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111960810
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981310
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111679562
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627389

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide (CID 111000486) is 1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Oc2cccc(OC)c2)nc1)NC(C)C(C)C.I.
What is the InChIKey of 1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is FWMQLZIYLQCKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.HI/c1-6-22-21(25-16(4)15(2)3)24-14-17-10-11-20(23-13-17)27-19-9-7-8-18(12-19)26-5;/h7-13,15-16H,6,14H2,1-5H3,(H2,22,24,25);1H.
What are the key properties of 1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111000486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).