1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine

C21H29N3O3 — CID 111410457

IUPAC1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine
SMILESCCN/C(=N\CC(O)Cc1ccccc1)NCCOc1ccc(OC)cc1
InChIInChI=1S/C21H29N3O3/c1-3-22-21(24-16-18(25)15-17-7-5-4-6-8-17)23-13-14-27-20-11-9-19(26-2)10-12-20/h4-12,18,25H,3,13-16H2,1-2H3,(H2,22,23,24)
InChIKeyDFWGCBBGBLIUOU-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.23
Rot. Bonds10

About 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine

1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine (PubChem CID 111410457) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine
PubChem CID111410457
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine
SMILESCCN/C(=N\CC(O)Cc1ccccc1)NCCOc1ccc(OC)cc1
InChIInChI=1S/C21H29N3O3/c1-3-22-21(24-16-18(25)15-17-7-5-4-6-8-17)23-13-14-27-20-11-9-19(26-2)10-12-20/h4-12,18,25H,3,13-16H2,1-2H3,(H2,22,23,24)
InChIKeyDFWGCBBGBLIUOU-UHFFFAOYSA-N
XLogP2.23
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-2-(2-hydroxy-3-phenylpropyl)-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339920
2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111410584
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111410384
2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111769002
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417508
2-benzyl-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]guanidine
CID 110952614
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111247920
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111378337
N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-4-methoxybenzamide
CID 111004871
2-[[ethylamino-(3-phenoxypropylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111418673
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111606212
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005756

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine (CID 111410457) is 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine is CCN/C(=N\CC(O)Cc1ccccc1)NCCOc1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine?
The InChIKey is DFWGCBBGBLIUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-3-22-21(24-16-18(25)15-17-7-5-4-6-8-17)23-13-14-27-20-11-9-19(26-2)10-12-20/h4-12,18,25H,3,13-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine?
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine has a molecular weight of 371.48 g/mol, XLogP of 2.23, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine is sourced from PubChem (CID 111410457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).