1-(3,4-dimethoxyphenyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine

C23H26N4O4 — CID 111061059

IUPAC1-(3,4-dimethoxyphenyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(OCCOc3ccccc3)nc2)cc1OC
InChIInChI=1S/C23H26N4O4/c1-28-20-10-9-18(14-21(20)29-2)27-23(24)26-16-17-8-11-22(25-15-17)31-13-12-30-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16H2,1-2H3,(H3,24,26,27)
InChIKeyTTZRGNHDEAJNGE-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.48
Rot. Bonds10

About 1-(3,4-dimethoxyphenyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine

1-(3,4-dimethoxyphenyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111061059) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111061059
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(OCCOc3ccccc3)nc2)cc1OC
InChIInChI=1S/C23H26N4O4/c1-28-20-10-9-18(14-21(20)29-2)27-23(24)26-16-17-8-11-22(25-15-17)31-13-12-30-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16H2,1-2H3,(H3,24,26,27)
InChIKeyTTZRGNHDEAJNGE-UHFFFAOYSA-N
XLogP3.48
TPSA100.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111061075
1-(3-methoxyphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111804523
1-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 111023354
1-butyl-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111061031
2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111061038
1-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine
CID 111100951
1-(3,4-dimethylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111804450
1-(3,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808554
2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111091794
1-(3-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111032679
1-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111804462
2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111066621

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine (CID 111061059) is 1-(3,4-dimethoxyphenyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine is COc1ccc(N/C(N)=N/Cc2ccc(OCCOc3ccccc3)nc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is TTZRGNHDEAJNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-28-20-10-9-18(14-21(20)29-2)27-23(24)26-16-17-8-11-22(25-15-17)31-13-12-30-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16H2,1-2H3,(H3,24,26,27).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine?
1-(3,4-dimethoxyphenyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 422.49 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111061059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).