1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine

C22H38N4O3 — CID 111658322

IUPAC1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCC(C)C)c1)NCC(C)(O)CN1CCOCC1
InChIInChI=1S/C22H38N4O3/c1-5-23-21(25-16-22(4,27)17-26-9-11-28-12-10-26)24-14-19-7-6-8-20(13-19)29-15-18(2)3/h6-8,13,18,27H,5,9-12,14-17H2,1-4H3,(H2,23,24,25)
InChIKeyAPGQRRKUNFVSIY-UHFFFAOYSA-N
MW406.57 g/mol
LogP1.86
Rot. Bonds10

About 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine

1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine (PubChem CID 111658322) has the molecular formula C22H38N4O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
PubChem CID111658322
Molecular FormulaC22H38N4O3
Molecular Weight406.57 g/mol
Exact Mass406.29
IUPAC Name1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCC(C)C)c1)NCC(C)(O)CN1CCOCC1
InChIInChI=1S/C22H38N4O3/c1-5-23-21(25-16-22(4,27)17-26-9-11-28-12-10-26)24-14-19-7-6-8-20(13-19)29-15-18(2)3/h6-8,13,18,27H,5,9-12,14-17H2,1-4H3,(H2,23,24,25)
InChIKeyAPGQRRKUNFVSIY-UHFFFAOYSA-N
XLogP1.86
TPSA78.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 51.86
H-Bond Donors ≤ 53
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-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111657933
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111657724
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111658258
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 111672443
1-ethyl-3-(2-methylpropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111180353
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111607303
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658983
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111657804
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111657636
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111658150
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111658040
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111314773

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine (CID 111658322) is 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(OCC(C)C)c1)NCC(C)(O)CN1CCOCC1.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine?
The InChIKey is APGQRRKUNFVSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3/c1-5-23-21(25-16-22(4,27)17-26-9-11-28-12-10-26)24-14-19-7-6-8-20(13-19)29-15-18(2)3/h6-8,13,18,27H,5,9-12,14-17H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine?
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine has a molecular weight of 406.57 g/mol, XLogP of 1.86, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111658322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).