2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C23H29IN4O3S — CID 111893050

IUPAC2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Oc2c(OC)cccc2OC)nc1)NCc1sccc1C.I
InChIInChI=1S/C23H28N4O3S.HI/c1-5-24-23(27-15-20-16(2)11-12-31-20)26-14-17-9-10-21(25-13-17)30-22-18(28-3)7-6-8-19(22)29-4;/h6-13H,5,14-15H2,1-4H3,(H2,24,26,27);1H
InChIKeyUCGCBPJQRKIJIX-UHFFFAOYSA-N
MW568.48 g/mol
LogP5.13
Rot. Bonds9

About 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111893050) has the molecular formula C23H29IN4O3S and a molecular weight of 568.48 g/mol. Its IUPAC name is 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111893050
Molecular FormulaC23H29IN4O3S
Molecular Weight568.48 g/mol
Exact Mass568.10
IUPAC Name2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Oc2c(OC)cccc2OC)nc1)NCc1sccc1C.I
InChIInChI=1S/C23H28N4O3S.HI/c1-5-24-23(27-15-20-16(2)11-12-31-20)26-14-17-9-10-21(25-13-17)30-22-18(28-3)7-6-8-19(22)29-4;/h6-13H,5,14-15H2,1-4H3,(H2,24,26,27);1H
InChIKeyUCGCBPJQRKIJIX-UHFFFAOYSA-N
XLogP5.13
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.48
LogP ≤ 55.13
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-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111893255
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111894123
2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-pentylguanidine
CID 111129864
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111216148
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111249335
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111894124
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892995
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111987601
1-ethyl-3-[(3-fluorophenyl)methyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111877854
1-[(3-chlorophenyl)methyl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111176597
methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111894083
1-ethyl-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-3-[(3-methoxyphenyl)methyl]guanidine
CID 111249833

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111893050) is 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Oc2c(OC)cccc2OC)nc1)NCc1sccc1C.I.
What is the InChIKey of 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is UCGCBPJQRKIJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S.HI/c1-5-24-23(27-15-20-16(2)11-12-31-20)26-14-17-9-10-21(25-13-17)30-22-18(28-3)7-6-8-19(22)29-4;/h6-13H,5,14-15H2,1-4H3,(H2,24,26,27);1H.
What are the key properties of 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 568.48 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111893050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).