2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine

C20H22N4O2S — CID 111051286

IUPAC2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESCOc1cccc(Oc2ccc(C/N=C(\N)NCCc3cccs3)cn2)c1
InChIInChI=1S/C20H22N4O2S/c1-25-16-4-2-5-17(12-16)26-19-8-7-15(13-23-19)14-24-20(21)22-10-9-18-6-3-11-27-18/h2-8,11-13H,9-10,14H2,1H3,(H3,21,22,24)
InChIKeyVXFSPFCVRXCSCY-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.59
Rot. Bonds8

About 2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine

2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111051286) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
PubChem CID111051286
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESCOc1cccc(Oc2ccc(C/N=C(\N)NCCc3cccs3)cn2)c1
InChIInChI=1S/C20H22N4O2S/c1-25-16-4-2-5-17(12-16)26-19-8-7-15(13-23-19)14-24-20(21)22-10-9-18-6-3-11-27-18/h2-8,11-13H,9-10,14H2,1H3,(H3,21,22,24)
InChIKeyVXFSPFCVRXCSCY-UHFFFAOYSA-N
XLogP3.59
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.59
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'}

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Related Compounds

2-[(6-methoxynaphthalen-2-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111039079
2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111051273
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 111091824
1-(cyclobutylmethyl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydrobromide
CID 167902962
2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598481
2-[[3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111054028
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111351472
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111047898
2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111091794
2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111091745
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111353621
2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111048186

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine (CID 111051286) is 2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine is COc1cccc(Oc2ccc(C/N=C(\N)NCCc3cccs3)cn2)c1.
What is the InChIKey of 2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is VXFSPFCVRXCSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-25-16-4-2-5-17(12-16)26-19-8-7-15(13-23-19)14-24-20(21)22-10-9-18-6-3-11-27-18/h2-8,11-13H,9-10,14H2,1H3,(H3,21,22,24).
What are the key properties of 2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 382.49 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111051286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).