1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine

C26H32N4O3 — CID 109409031

IUPAC1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCCOc2ccccc2)nc1)NCC(CO)c1ccccc1
InChIInChI=1S/C26H32N4O3/c1-2-27-26(30-19-23(20-31)22-9-5-3-6-10-22)29-18-21-13-14-25(28-17-21)33-16-15-32-24-11-7-4-8-12-24/h3-14,17,23,31H,2,15-16,18-20H2,1H3,(H2,27,29,30)
InChIKeyAWTUJLPVGQZILG-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.37
Rot. Bonds12

About 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine

1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 109409031) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
PubChem CID109409031
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCCOc2ccccc2)nc1)NCC(CO)c1ccccc1
InChIInChI=1S/C26H32N4O3/c1-2-27-26(30-19-23(20-31)22-9-5-3-6-10-22)29-18-21-13-14-25(28-17-21)33-16-15-32-24-11-7-4-8-12-24/h3-14,17,23,31H,2,15-16,18-20H2,1H3,(H2,27,29,30)
InChIKeyAWTUJLPVGQZILG-UHFFFAOYSA-N
XLogP3.37
TPSA88.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109411080
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111712015
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109408289
1-ethyl-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193274
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417594
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109408582
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine
CID 109410689
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408000
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408044
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005135
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685950
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410338

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine (CID 109409031) is 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccc(OCCOc2ccccc2)nc1)NCC(CO)c1ccccc1.
What is the InChIKey of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is AWTUJLPVGQZILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-2-27-26(30-19-23(20-31)22-9-5-3-6-10-22)29-18-21-13-14-25(28-17-21)33-16-15-32-24-11-7-4-8-12-24/h3-14,17,23,31H,2,15-16,18-20H2,1H3,(H2,27,29,30).
What are the key properties of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine?
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 448.57 g/mol, XLogP of 3.37, 12 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-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 109409031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).