1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine

C25H36N4O3 — CID 111246341

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
SMILESCCOc1ccc(CCN/C(=N/C)NCc2ccccc2N2CCOCC2)cc1OCC
InChIInChI=1S/C25H36N4O3/c1-4-31-23-11-10-20(18-24(23)32-5-2)12-13-27-25(26-3)28-19-21-8-6-7-9-22(21)29-14-16-30-17-15-29/h6-11,18H,4-5,12-17,19H2,1-3H3,(H2,26,27,28)
InChIKeyQTKLHZOGLOLBJD-UHFFFAOYSA-N
MW440.59 g/mol
LogP3.23
Rot. Bonds10

About 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine

1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine (PubChem CID 111246341) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
PubChem CID111246341
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
SMILESCCOc1ccc(CCN/C(=N/C)NCc2ccccc2N2CCOCC2)cc1OCC
InChIInChI=1S/C25H36N4O3/c1-4-31-23-11-10-20(18-24(23)32-5-2)12-13-27-25(26-3)28-19-21-8-6-7-9-22(21)29-14-16-30-17-15-29/h6-11,18H,4-5,12-17,19H2,1-3H3,(H2,26,27,28)
InChIKeyQTKLHZOGLOLBJD-UHFFFAOYSA-N
XLogP3.23
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.23
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-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111590041
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111380341
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111395901
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111197183
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111217759
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111881743
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine
CID 111246333
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111774066
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111589190
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111266589
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111401733
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967263

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine (CID 111246341) is 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine is CCOc1ccc(CCN/C(=N/C)NCc2ccccc2N2CCOCC2)cc1OCC.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine?
The InChIKey is QTKLHZOGLOLBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-4-31-23-11-10-20(18-24(23)32-5-2)12-13-27-25(26-3)28-19-21-8-6-7-9-22(21)29-14-16-30-17-15-29/h6-11,18H,4-5,12-17,19H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine?
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine has a molecular weight of 440.59 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111246341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).