2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

C23H29N5O2S — CID 109422662

IUPAC2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Oc2ccccc2OCC)nc1)N(C)Cc1csc(C)n1
InChIInChI=1S/C23H29N5O2S/c1-5-24-23(28(4)15-19-16-31-17(3)27-19)26-14-18-11-12-22(25-13-18)30-21-10-8-7-9-20(21)29-6-2/h7-13,16H,5-6,14-15H2,1-4H3,(H,24,26)
InChIKeyPHDLQUJYIIWABD-UHFFFAOYSA-N
MW439.59 g/mol
LogP4.64
Rot. Bonds9

About 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109422662) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109422662
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Oc2ccccc2OCC)nc1)N(C)Cc1csc(C)n1
InChIInChI=1S/C23H29N5O2S/c1-5-24-23(28(4)15-19-16-31-17(3)27-19)26-14-18-11-12-22(25-13-18)30-21-10-8-7-9-20(21)29-6-2/h7-13,16H,5-6,14-15H2,1-4H3,(H,24,26)
InChIKeyPHDLQUJYIIWABD-UHFFFAOYSA-N
XLogP4.64
TPSA71.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
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

2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422661
3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425149
2-[2-(2-ethoxyphenyl)ethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425269
3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424397
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423237
3-ethyl-1-methyl-2-[(4-methylsulfanylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422670
2-[(1-benzylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421941
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 109424721
3-ethyl-1-methyl-2-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424283
3-ethyl-1-[(2-methoxyphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-1-methylguanidine
CID 111281517
3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423157
3-ethyl-1-[(2-methoxyphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-1-methylguanidine;hydroiodide
CID 111281516

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109422662) is 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(Oc2ccccc2OCC)nc1)N(C)Cc1csc(C)n1.
What is the InChIKey of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is PHDLQUJYIIWABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-5-24-23(28(4)15-19-16-31-17(3)27-19)26-14-18-11-12-22(25-13-18)30-21-10-8-7-9-20(21)29-6-2/h7-13,16H,5-6,14-15H2,1-4H3,(H,24,26).
What are the key properties of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 439.59 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109422662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).