1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine

C21H36N4O3 — CID 111607303

IUPAC1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCCN2CCOCC2)c1)NCC(C)(C)OC
InChIInChI=1S/C21H36N4O3/c1-5-22-20(24-17-21(2,3)26-4)23-16-18-7-6-8-19(15-18)28-14-11-25-9-12-27-13-10-25/h6-8,15H,5,9-14,16-17H2,1-4H3,(H2,22,23,24)
InChIKeyQDBRWFLYRJGEDH-UHFFFAOYSA-N
MW392.54 g/mol
LogP1.88
Rot. Bonds10

About 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine

1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine (PubChem CID 111607303) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
PubChem CID111607303
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCCN2CCOCC2)c1)NCC(C)(C)OC
InChIInChI=1S/C21H36N4O3/c1-5-22-20(24-17-21(2,3)26-4)23-16-18-7-6-8-19(15-18)28-14-11-25-9-12-27-13-10-25/h6-8,15H,5,9-14,16-17H2,1-4H3,(H2,22,23,24)
InChIKeyQDBRWFLYRJGEDH-UHFFFAOYSA-N
XLogP1.88
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 51.88
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-ethyl-3-(2-methylpropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111180353
1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415496
1-ethyl-3-(3-methoxypropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110973908
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111900717
1-cyclopropyl-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75535412
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111846149
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111361577
1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905656
N-ethyl-N'-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 110955428
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111531345
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972299
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111658322

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine (CID 111607303) is 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(OCCN2CCOCC2)c1)NCC(C)(C)OC.
What is the InChIKey of 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine?
The InChIKey is QDBRWFLYRJGEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-5-22-20(24-17-21(2,3)26-4)23-16-18-7-6-8-19(15-18)28-14-11-25-9-12-27-13-10-25/h6-8,15H,5,9-14,16-17H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine?
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine has a molecular weight of 392.54 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111607303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).