1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine

C22H26N4O4 — CID 111354904

IUPAC1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccco1)NCc1ccc(Oc2c(OC)cccc2OC)nc1
InChIInChI=1S/C22H26N4O4/c1-23-22(24-12-11-17-6-5-13-29-17)26-15-16-9-10-20(25-14-16)30-21-18(27-2)7-4-8-19(21)28-3/h4-10,13-14H,11-12,15H2,1-3H3,(H2,23,24,26)
InChIKeyLLUJGWHTWUKMKY-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.39
Rot. Bonds9

About 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine

1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine (PubChem CID 111354904) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
PubChem CID111354904
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccco1)NCc1ccc(Oc2c(OC)cccc2OC)nc1
InChIInChI=1S/C22H26N4O4/c1-23-22(24-12-11-17-6-5-13-29-17)26-15-16-9-10-20(25-14-16)30-21-18(27-2)7-4-8-19(21)28-3/h4-10,13-14H,11-12,15H2,1-3H3,(H2,23,24,26)
InChIKeyLLUJGWHTWUKMKY-UHFFFAOYSA-N
XLogP3.39
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.39
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-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349989
1-butyl-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111151440
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111838821
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111353594
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111353593
1-(cyclopropylmethyl)-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111869739
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354416
1-(furan-2-ylmethyl)-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110934076
1-[2-(2-methoxyphenyl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111339341
1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111938404
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111353818
1-[2-(furan-2-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine
CID 111355520

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine (CID 111354904) is 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine is C/N=C(\NCCc1ccco1)NCc1ccc(Oc2c(OC)cccc2OC)nc1.
What is the InChIKey of 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The InChIKey is LLUJGWHTWUKMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-23-22(24-12-11-17-6-5-13-29-17)26-15-16-9-10-20(25-14-16)30-21-18(27-2)7-4-8-19(21)28-3/h4-10,13-14H,11-12,15H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine has a molecular weight of 410.47 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111354904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).