1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C22H27IN4O3S — CID 111349989

IUPAC1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCc1ccc(Oc2c(OC)cccc2OC)nc1.I
InChIInChI=1S/C22H26N4O3S.HI/c1-23-22(24-12-11-17-6-5-13-30-17)26-15-16-9-10-20(25-14-16)29-21-18(27-2)7-4-8-19(21)28-3;/h4-10,13-14H,11-12,15H2,1-3H3,(H2,23,24,26);1H
InChIKeyYIQIMGZRJQYATM-UHFFFAOYSA-N
MW554.45 g/mol
LogP4.48
Rot. Bonds9

About 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111349989) has the molecular formula C22H27IN4O3S and a molecular weight of 554.45 g/mol. Its IUPAC name is 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111349989
Molecular FormulaC22H27IN4O3S
Molecular Weight554.45 g/mol
Exact Mass554.08
IUPAC Name1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCc1ccc(Oc2c(OC)cccc2OC)nc1.I
InChIInChI=1S/C22H26N4O3S.HI/c1-23-22(24-12-11-17-6-5-13-30-17)26-15-16-9-10-20(25-14-16)29-21-18(27-2)7-4-8-19(21)28-3;/h4-10,13-14H,11-12,15H2,1-3H3,(H2,23,24,26);1H
InChIKeyYIQIMGZRJQYATM-UHFFFAOYSA-N
XLogP4.48
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.45
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354904
1-butyl-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111151440
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111351472
1-(cyclopropylmethyl)-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111869739
1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111938404
2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111349985
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111217223
2-methyl-1-(2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111349986
1-[2-(2-methoxyphenyl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111339341
2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260114
1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111255963
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111564021

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111349989) is 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1cccs1)NCc1ccc(Oc2c(OC)cccc2OC)nc1.I.
What is the InChIKey of 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is YIQIMGZRJQYATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S.HI/c1-23-22(24-12-11-17-6-5-13-30-17)26-15-16-9-10-20(25-14-16)29-21-18(27-2)7-4-8-19(21)28-3;/h4-10,13-14H,11-12,15H2,1-3H3,(H2,23,24,26);1H.
What are the key properties of 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 554.45 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111349989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).