1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine

C25H38N4O3 — CID 109410689

IUPAC1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCCN(C)CCOC)c1)NCC(CO)c1ccccc1
InChIInChI=1S/C25H38N4O3/c1-4-26-25(28-19-23(20-30)22-10-6-5-7-11-22)27-18-21-9-8-12-24(17-21)32-16-14-29(2)13-15-31-3/h5-12,17,23,30H,4,13-16,18-20H2,1-3H3,(H2,26,27,28)
InChIKeyRYLFVLMGRUYGLV-UHFFFAOYSA-N
MW442.60 g/mol
LogP2.47
Rot. Bonds14

About 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine

1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine (PubChem CID 109410689) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine
PubChem CID109410689
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC Name1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCCN(C)CCOC)c1)NCC(CO)c1ccccc1
InChIInChI=1S/C25H38N4O3/c1-4-26-25(28-19-23(20-30)22-10-6-5-7-11-22)27-18-21-9-8-12-24(17-21)32-16-14-29(2)13-15-31-3/h5-12,17,23,30H,4,13-16,18-20H2,1-3H3,(H2,26,27,28)
InChIKeyRYLFVLMGRUYGLV-UHFFFAOYSA-N
XLogP2.47
TPSA78.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 52.47
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-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978736
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342406
1-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235210
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408000
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 110999420
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111354267
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 109420401
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408044
1-ethyl-3-(2-ethylbutyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111891732
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 109409031
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410338
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 109409494

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine (CID 109410689) is 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(OCCN(C)CCOC)c1)NCC(CO)c1ccccc1.
What is the InChIKey of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine?
The InChIKey is RYLFVLMGRUYGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-4-26-25(28-19-23(20-30)22-10-6-5-7-11-22)27-18-21-9-8-12-24(17-21)32-16-14-29(2)13-15-31-3/h5-12,17,23,30H,4,13-16,18-20H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine?
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine has a molecular weight of 442.60 g/mol, XLogP of 2.47, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine is sourced from PubChem (CID 109410689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).