1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine

C21H36N4O3 — CID 111315726

IUPAC1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)N1CCOCC1)NCC(O)COc1cccc(C)c1
InChIInChI=1S/C21H36N4O3/c1-5-22-20(24-16-21(3,4)25-9-11-27-12-10-25)23-14-18(26)15-28-19-8-6-7-17(2)13-19/h6-8,13,18,26H,5,9-12,14-16H2,1-4H3,(H2,22,23,24)
InChIKeyXCJHXEPYNFDBMW-UHFFFAOYSA-N
MW392.54 g/mol
LogP1.40
Rot. Bonds9

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

1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine (PubChem CID 111315726) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
PubChem CID111315726
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)N1CCOCC1)NCC(O)COc1cccc(C)c1
InChIInChI=1S/C21H36N4O3/c1-5-22-20(24-16-21(3,4)25-9-11-27-12-10-25)23-14-18(26)15-28-19-8-6-7-17(2)13-19/h6-8,13,18,26H,5,9-12,14-16H2,1-4H3,(H2,22,23,24)
InChIKeyXCJHXEPYNFDBMW-UHFFFAOYSA-N
XLogP1.40
TPSA78.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 51.40
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-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111314931
1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260050
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111757270
1-(3-methylphenoxy)-3-(morpholin-4-ylamino)propan-2-ol
CID 83021165
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315446
1-tert-butyl-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 110964634
1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377527
1-ethyl-3-[3-(3-methoxyphenyl)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315301
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313373
1-ethyl-3-[2-(N-methylanilino)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111314081
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313813
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111607133

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine (CID 111315726) is 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine is CCN/C(=N\CC(C)(C)N1CCOCC1)NCC(O)COc1cccc(C)c1.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The InChIKey is XCJHXEPYNFDBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-5-22-20(24-16-21(3,4)25-9-11-27-12-10-25)23-14-18(26)15-28-19-8-6-7-17(2)13-19/h6-8,13,18,26H,5,9-12,14-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine has a molecular weight of 392.54 g/mol, XLogP of 1.40, 9 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-3-(3-methylphenoxy)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111315726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).