2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-pentylguanidine

C22H32N4O3 — CID 111129864

IUPAC2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-pentylguanidine
SMILESCCCCCN/C(=N/Cc1ccc(Oc2c(OC)cccc2OC)nc1)NCC
InChIInChI=1S/C22H32N4O3/c1-5-7-8-14-24-22(23-6-2)26-16-17-12-13-20(25-15-17)29-21-18(27-3)10-9-11-19(21)28-4/h9-13,15H,5-8,14,16H2,1-4H3,(H2,23,24,26)
InChIKeyGPCULFQJNULNMY-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.14
Rot. Bonds11

About 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-pentylguanidine

2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-pentylguanidine (PubChem CID 111129864) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-pentylguanidine.

Molecular Properties

Compound Name2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-pentylguanidine
PubChem CID111129864
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-pentylguanidine
SMILESCCCCCN/C(=N/Cc1ccc(Oc2c(OC)cccc2OC)nc1)NCC
InChIInChI=1S/C22H32N4O3/c1-5-7-8-14-24-22(23-6-2)26-16-17-12-13-20(25-15-17)29-21-18(27-3)10-9-11-19(21)28-4/h9-13,15H,5-8,14,16H2,1-4H3,(H2,23,24,26)
InChIKeyGPCULFQJNULNMY-UHFFFAOYSA-N
XLogP4.14
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111151440
2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893050
1-(4-ethoxybutyl)-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethylguanidine
CID 111945861
1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627246
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylpentyl)guanidine
CID 111942377
1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111222677
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417594
1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111222676
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472219
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111216148
1-ethyl-3-(2-methoxyethyl)-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110942461
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111628894

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-pentylguanidine?
The IUPAC name of 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-pentylguanidine (CID 111129864) is 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-pentylguanidine.
What is the SMILES notation for 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-pentylguanidine?
The canonical SMILES for 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-pentylguanidine is CCCCCN/C(=N/Cc1ccc(Oc2c(OC)cccc2OC)nc1)NCC.
What is the InChIKey of 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-pentylguanidine?
The InChIKey is GPCULFQJNULNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-5-7-8-14-24-22(23-6-2)26-16-17-12-13-20(25-15-17)29-21-18(27-3)10-9-11-19(21)28-4/h9-13,15H,5-8,14,16H2,1-4H3,(H2,23,24,26).
What are the key properties of 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-pentylguanidine?
2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-pentylguanidine has a molecular weight of 400.52 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-pentylguanidine is sourced from PubChem (CID 111129864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).