1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C21H30N4O5 — CID 111376132

IUPAC1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cc(OC)c(OC)c(OC)c1)NCc1cccnc1OCCOC
InChIInChI=1S/C21H30N4O5/c1-22-21(25-14-16-7-6-8-23-20(16)30-10-9-26-2)24-13-15-11-17(27-3)19(29-5)18(12-15)28-4/h6-8,11-12H,9-10,13-14H2,1-5H3,(H2,22,24,25)
InChIKeyLEHQDSJTSVRYCE-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.00
Rot. Bonds11

About 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111376132) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111376132
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cc(OC)c(OC)c(OC)c1)NCc1cccnc1OCCOC
InChIInChI=1S/C21H30N4O5/c1-22-21(25-14-16-7-6-8-23-20(16)30-10-9-26-2)24-13-15-11-17(27-3)19(29-5)18(12-15)28-4/h6-8,11-12H,9-10,13-14H2,1-5H3,(H2,22,24,25)
InChIKeyLEHQDSJTSVRYCE-UHFFFAOYSA-N
XLogP2.00
TPSA95.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111201211
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974087
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111682656
1-[(2-ethoxyphenyl)methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111881791
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682655
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110968504
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111574530
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180252
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111245886
1-[2-(3-chlorophenyl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111357558
1-[2-(3-fluorophenyl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111394835
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111577205

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111376132) is 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is C/N=C(/NCc1cc(OC)c(OC)c(OC)c1)NCc1cccnc1OCCOC.
What is the InChIKey of 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is LEHQDSJTSVRYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-22-21(25-14-16-7-6-8-23-20(16)30-10-9-26-2)24-13-15-11-17(27-3)19(29-5)18(12-15)28-4/h6-8,11-12H,9-10,13-14H2,1-5H3,(H2,22,24,25).
What are the key properties of 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 418.49 g/mol, XLogP of 2.00, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111376132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).