1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C23H30N6O2 — CID 111953159

IUPAC1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCOc1ccc(Oc2cc(CN/C(=N/C)NCc3c(C)nn(C)c3C)ccn2)cc1
InChIInChI=1S/C23H30N6O2/c1-6-30-19-7-9-20(10-8-19)31-22-13-18(11-12-25-22)14-26-23(24-4)27-15-21-16(2)28-29(5)17(21)3/h7-13H,6,14-15H2,1-5H3,(H2,24,26,27)
InChIKeyDYLXQVUZOANRGK-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.49
Rot. Bonds8

About 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111953159) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111953159
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCOc1ccc(Oc2cc(CN/C(=N/C)NCc3c(C)nn(C)c3C)ccn2)cc1
InChIInChI=1S/C23H30N6O2/c1-6-30-19-7-9-20(10-8-19)31-22-13-18(11-12-25-22)14-26-23(24-4)27-15-21-16(2)28-29(5)17(21)3/h7-13H,6,14-15H2,1-5H3,(H2,24,26,27)
InChIKeyDYLXQVUZOANRGK-UHFFFAOYSA-N
XLogP3.49
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.49
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-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951535
1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000480
2-methyl-1-[(4-phenoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111950720
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952498
1-[(3-butoxyphenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951869
N-tert-butyl-2-[[N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111384180
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950763
2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951480
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231831
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782290
1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111532613
2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953194

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111953159) is 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCOc1ccc(Oc2cc(CN/C(=N/C)NCc3c(C)nn(C)c3C)ccn2)cc1.
What is the InChIKey of 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is DYLXQVUZOANRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-6-30-19-7-9-20(10-8-19)31-22-13-18(11-12-25-22)14-26-23(24-4)27-15-21-16(2)28-29(5)17(21)3/h7-13H,6,14-15H2,1-5H3,(H2,24,26,27).
What are the key properties of 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 422.53 g/mol, XLogP of 3.49, 8 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]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111953159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).