1-(2,5-diethoxyphenyl)-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine

C22H32N4O3 — CID 111084041

IUPAC1-(2,5-diethoxyphenyl)-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2ccccc2OCCN(C)C)c1
InChIInChI=1S/C22H32N4O3/c1-5-27-18-11-12-21(28-6-2)19(15-18)25-22(23)24-16-17-9-7-8-10-20(17)29-14-13-26(3)4/h7-12,15H,5-6,13-14,16H2,1-4H3,(H3,23,24,25)
InChIKeyJJCVKJDXVYCKDQ-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.35
Rot. Bonds11

About 1-(2,5-diethoxyphenyl)-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine

1-(2,5-diethoxyphenyl)-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine (PubChem CID 111084041) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine
PubChem CID111084041
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name1-(2,5-diethoxyphenyl)-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2ccccc2OCCN(C)C)c1
InChIInChI=1S/C22H32N4O3/c1-5-27-18-11-12-21(28-6-2)19(15-18)25-22(23)24-16-17-9-7-8-10-20(17)29-14-13-26(3)4/h7-12,15H,5-6,13-14,16H2,1-4H3,(H3,23,24,25)
InChIKeyJJCVKJDXVYCKDQ-UHFFFAOYSA-N
XLogP3.35
TPSA81.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2-methoxyphenyl)methyl]guanidine
CID 111025242
1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064494
1-(2,5-diethoxyphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111055998
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111083964
1-(2,5-diethoxyphenyl)-2-[(2,5-dimethylfuran-3-yl)methyl]guanidine
CID 111813264
1-(2,5-diethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033288
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111084027
1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072870
1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-2-methylpropyl]guanidine
CID 111028756
2-[(2-ethoxyphenyl)methyl]-1-phenylguanidine
CID 110918169
2-[2-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine
CID 111802352
1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111054067

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine (CID 111084041) is 1-(2,5-diethoxyphenyl)-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine is CCOc1ccc(OCC)c(N/C(N)=N/Cc2ccccc2OCCN(C)C)c1.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine?
The InChIKey is JJCVKJDXVYCKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-5-27-18-11-12-21(28-6-2)19(15-18)25-22(23)24-16-17-9-7-8-10-20(17)29-14-13-26(3)4/h7-12,15H,5-6,13-14,16H2,1-4H3,(H3,23,24,25).
What are the key properties of 1-(2,5-diethoxyphenyl)-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine?
1-(2,5-diethoxyphenyl)-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine has a molecular weight of 400.52 g/mol, XLogP of 3.35, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine is sourced from PubChem (CID 111084041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).