1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine

C23H29N5O2S — CID 111532613

IUPAC1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
SMILESCCOc1ccc(Oc2cc(CN/C(=N/C)NCCc3ncc(CC)s3)ccn2)cc1
InChIInChI=1S/C23H29N5O2S/c1-4-20-16-27-22(31-20)11-13-26-23(24-3)28-15-17-10-12-25-21(14-17)30-19-8-6-18(7-9-19)29-5-2/h6-10,12,14,16H,4-5,11,13,15H2,1-3H3,(H2,24,26,28)
InChIKeyXZTBPUWFWVAMIC-UHFFFAOYSA-N
MW439.59 g/mol
LogP4.20
Rot. Bonds10

About 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine

1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine (PubChem CID 111532613) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
PubChem CID111532613
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
SMILESCCOc1ccc(Oc2cc(CN/C(=N/C)NCCc3ncc(CC)s3)ccn2)cc1
InChIInChI=1S/C23H29N5O2S/c1-4-20-16-27-22(31-20)11-13-26-23(24-3)28-15-17-10-12-25-21(14-17)30-19-8-6-18(7-9-19)29-5-2/h6-10,12,14,16H,4-5,11,13,15H2,1-3H3,(H2,24,26,28)
InChIKeyXZTBPUWFWVAMIC-UHFFFAOYSA-N
XLogP4.20
TPSA80.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 54.20
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'}

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Related Compounds

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111534715
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111531851
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111533201
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111531720
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111531480
1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000480
methyl 5-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111531939
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532074
1-[(4-bromo-3-fluorophenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532768
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531809
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135857
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532536

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine (CID 111532613) is 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine is CCOc1ccc(Oc2cc(CN/C(=N/C)NCCc3ncc(CC)s3)ccn2)cc1.
What is the InChIKey of 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
The InChIKey is XZTBPUWFWVAMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-4-20-16-27-22(31-20)11-13-26-23(24-3)28-15-17-10-12-25-21(14-17)30-19-8-6-18(7-9-19)29-5-2/h6-10,12,14,16H,4-5,11,13,15H2,1-3H3,(H2,24,26,28).
What are the key properties of 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine has a molecular weight of 439.59 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111532613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).