1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(4-methoxyoxan-4-yl)methyl]guanidine

C19H31N3O3 — CID 109407831

IUPAC1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(4-methoxyoxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(OC)CCOCC1)NCC(CO)c1ccccc1
InChIInChI=1S/C19H31N3O3/c1-3-20-18(22-15-19(24-2)9-11-25-12-10-19)21-13-17(14-23)16-7-5-4-6-8-16/h4-8,17,23H,3,9-15H2,1-2H3,(H2,20,21,22)
InChIKeyPHXNFIYYAWSXOR-UHFFFAOYSA-N
MW349.48 g/mol
LogP1.51
Rot. Bonds8

About 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(4-methoxyoxan-4-yl)methyl]guanidine

1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(4-methoxyoxan-4-yl)methyl]guanidine (PubChem CID 109407831) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(4-methoxyoxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(4-methoxyoxan-4-yl)methyl]guanidine
PubChem CID109407831
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(4-methoxyoxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(OC)CCOCC1)NCC(CO)c1ccccc1
InChIInChI=1S/C19H31N3O3/c1-3-20-18(22-15-19(24-2)9-11-25-12-10-19)21-13-17(14-23)16-7-5-4-6-8-16/h4-8,17,23H,3,9-15H2,1-2H3,(H2,20,21,22)
InChIKeyPHXNFIYYAWSXOR-UHFFFAOYSA-N
XLogP1.51
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109409357
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 109410657
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109407912
2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109408363
2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408364
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109410246
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 109409917
1-(3,3-diphenylpropyl)-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111233800
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410338
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 109410964
1-ethyl-3-(2-methoxyethyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111825925
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111785056

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(4-methoxyoxan-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(4-methoxyoxan-4-yl)methyl]guanidine (CID 109407831) is 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(4-methoxyoxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(4-methoxyoxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(4-methoxyoxan-4-yl)methyl]guanidine is CCN/C(=N\CC1(OC)CCOCC1)NCC(CO)c1ccccc1.
What is the InChIKey of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(4-methoxyoxan-4-yl)methyl]guanidine?
The InChIKey is PHXNFIYYAWSXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-3-20-18(22-15-19(24-2)9-11-25-12-10-19)21-13-17(14-23)16-7-5-4-6-8-16/h4-8,17,23H,3,9-15H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(4-methoxyoxan-4-yl)methyl]guanidine?
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(4-methoxyoxan-4-yl)methyl]guanidine has a molecular weight of 349.48 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(4-methoxyoxan-4-yl)methyl]guanidine is sourced from PubChem (CID 109407831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).