1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine

C20H27N3O3 — CID 111054067

IUPAC1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2cccc(COC)c2)c1
InChIInChI=1S/C20H27N3O3/c1-4-25-17-9-10-19(26-5-2)18(12-17)23-20(21)22-13-15-7-6-8-16(11-15)14-24-3/h6-12H,4-5,13-14H2,1-3H3,(H3,21,22,23)
InChIKeyHMEXTMVNBMZGRQ-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.56
Rot. Bonds9

About 1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine

1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine (PubChem CID 111054067) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
PubChem CID111054067
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2cccc(COC)c2)c1
InChIInChI=1S/C20H27N3O3/c1-4-25-17-9-10-19(26-5-2)18(12-17)23-20(21)22-13-15-7-6-8-16(11-15)14-24-3/h6-12H,4-5,13-14H2,1-3H3,(H3,21,22,23)
InChIKeyHMEXTMVNBMZGRQ-UHFFFAOYSA-N
XLogP3.56
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064494
1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072870
1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440
1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 111023388
N-[3-[[[amino-(2,5-diethoxyanilino)methylidene]amino]methyl]phenyl]butanamide
CID 111061643
1-(2,5-diethoxyphenyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050501
1-(2,5-diethoxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111025242
1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045391
1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111816118
1-(2,5-diethoxyphenyl)-2-[(2,5-dimethylfuran-3-yl)methyl]guanidine
CID 111813264
1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide
CID 111029287
1-(2,5-diethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111822463

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine (CID 111054067) is 1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine is CCOc1ccc(OCC)c(N/C(N)=N/Cc2cccc(COC)c2)c1.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine?
The InChIKey is HMEXTMVNBMZGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-4-25-17-9-10-19(26-5-2)18(12-17)23-20(21)22-13-15-7-6-8-16(11-15)14-24-3/h6-12H,4-5,13-14H2,1-3H3,(H3,21,22,23).
What are the key properties of 1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine?
1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine has a molecular weight of 357.45 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111054067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).