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

C23H29N5OS — CID 111531533

IUPAC1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(OCc2ccccc2)c1)NCCc1ncc(CC)s1
InChIInChI=1S/C23H29N5OS/c1-3-20-16-27-22(30-20)11-13-26-23(24-4-2)28-15-19-10-12-25-21(14-19)29-17-18-8-6-5-7-9-18/h5-10,12,14,16H,3-4,11,13,15,17H2,1-2H3,(H2,24,26,28)
InChIKeyCCAMWSFMXWQSLW-UHFFFAOYSA-N
MW423.59 g/mol
LogP3.98
Rot. Bonds10

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

1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine (PubChem CID 111531533) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
PubChem CID111531533
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(OCc2ccccc2)c1)NCCc1ncc(CC)s1
InChIInChI=1S/C23H29N5OS/c1-3-20-16-27-22(30-20)11-13-26-23(24-4-2)28-15-19-10-12-25-21(14-19)29-17-18-8-6-5-7-9-18/h5-10,12,14,16H,3-4,11,13,15,17H2,1-2H3,(H2,24,26,28)
InChIKeyCCAMWSFMXWQSLW-UHFFFAOYSA-N
XLogP3.98
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.98
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-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111532301
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111531552
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111535772
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111532598
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111513254
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 111510580
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111531060
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111532155
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111531138
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111531877
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111533114
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111605647

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine (CID 111531533) is 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccnc(OCc2ccccc2)c1)NCCc1ncc(CC)s1.
What is the InChIKey of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine?
The InChIKey is CCAMWSFMXWQSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-3-20-16-27-22(30-20)11-13-26-23(24-4-2)28-15-19-10-12-25-21(14-19)29-17-18-8-6-5-7-9-18/h5-10,12,14,16H,3-4,11,13,15,17H2,1-2H3,(H2,24,26,28).
What are the key properties of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine?
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine has a molecular weight of 423.59 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111531533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).