2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine

C22H32N4O3 — CID 111605657

IUPAC2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Oc2ccccc2OCC)nc1)NCC(C)(C)OC
InChIInChI=1S/C22H32N4O3/c1-6-23-21(26-16-22(3,4)27-5)25-15-17-12-13-20(24-14-17)29-19-11-9-8-10-18(19)28-7-2/h8-14H,6-7,15-16H2,1-5H3,(H2,23,25,26)
InChIKeyDYZRRWLXAUJQPY-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.75
Rot. Bonds10

About 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine

2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine (PubChem CID 111605657) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
PubChem CID111605657
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Oc2ccccc2OCC)nc1)NCC(C)(C)OC
InChIInChI=1S/C22H32N4O3/c1-6-23-21(26-16-22(3,4)27-5)25-15-17-12-13-20(24-14-17)29-19-11-9-8-10-18(19)28-7-2/h8-14H,6-7,15-16H2,1-5H3,(H2,23,25,26)
InChIKeyDYZRRWLXAUJQPY-UHFFFAOYSA-N
XLogP3.75
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.75
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-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472219
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178479
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111848574
1-(4-ethoxybutyl)-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethylguanidine
CID 111945861
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937251
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584702
1-butyl-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111051192
2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-pentylguanidine
CID 111129864
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111216148
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
CID 111607065
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111605647
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609253

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine?
The IUPAC name of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine (CID 111605657) is 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine.
What is the SMILES notation for 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine?
The canonical SMILES for 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine is CCN/C(=N\Cc1ccc(Oc2ccccc2OCC)nc1)NCC(C)(C)OC.
What is the InChIKey of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine?
The InChIKey is DYZRRWLXAUJQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-6-23-21(26-16-22(3,4)27-5)25-15-17-12-13-20(24-14-17)29-19-11-9-8-10-18(19)28-7-2/h8-14H,6-7,15-16H2,1-5H3,(H2,23,25,26).
What are the key properties of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine?
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine has a molecular weight of 400.52 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine is sourced from PubChem (CID 111605657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).