1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine

C25H38N4O3 — CID 111574235

IUPAC1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
SMILESCCOc1cc(CCCN/C(=N/C)NCc2ccccc2OCCN(C)C)ccc1OC
InChIInChI=1S/C25H38N4O3/c1-6-31-24-18-20(13-14-23(24)30-5)10-9-15-27-25(26-2)28-19-21-11-7-8-12-22(21)32-17-16-29(3)4/h7-8,11-14,18H,6,9-10,15-17,19H2,1-5H3,(H2,26,27,28)
InChIKeyWGCUYBIKECBMCZ-UHFFFAOYSA-N
MW442.60 g/mol
LogP3.33
Rot. Bonds13

About 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine

1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine (PubChem CID 111574235) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
PubChem CID111574235
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC Name1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
SMILESCCOc1cc(CCCN/C(=N/C)NCc2ccccc2OCCN(C)C)ccc1OC
InChIInChI=1S/C25H38N4O3/c1-6-31-24-18-20(13-14-23(24)30-5)10-9-15-27-25(26-2)28-19-21-11-7-8-12-22(21)32-17-16-29(3)4/h7-8,11-14,18H,6,9-10,15-17,19H2,1-5H3,(H2,26,27,28)
InChIKeyWGCUYBIKECBMCZ-UHFFFAOYSA-N
XLogP3.33
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.33
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-[(3,4-dimethoxyphenyl)methyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111200783
1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111574352
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339829
1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
CID 111575031
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881593
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111574530
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 111574185
1-[2-(3-chlorophenyl)ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine
CID 111358130
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 109403723
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229086
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111395713
1-[2-(4-chlorophenyl)ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111196311

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine?
The IUPAC name of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine (CID 111574235) is 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine is CCOc1cc(CCCN/C(=N/C)NCc2ccccc2OCCN(C)C)ccc1OC.
What is the InChIKey of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine?
The InChIKey is WGCUYBIKECBMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-6-31-24-18-20(13-14-23(24)30-5)10-9-15-27-25(26-2)28-19-21-11-7-8-12-22(21)32-17-16-29(3)4/h7-8,11-14,18H,6,9-10,15-17,19H2,1-5H3,(H2,26,27,28).
What are the key properties of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine?
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine has a molecular weight of 442.60 g/mol, XLogP of 3.33, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine is sourced from PubChem (CID 111574235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).