1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine

C19H31N3O2 — CID 111647724

IUPAC1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine
SMILESCCN/C(=N\CCCOCC1CCOC1)NCCc1ccccc1
InChIInChI=1S/C19H31N3O2/c1-2-20-19(22-12-9-17-7-4-3-5-8-17)21-11-6-13-23-15-18-10-14-24-16-18/h3-5,7-8,18H,2,6,9-16H2,1H3,(H2,20,21,22)
InChIKeyXHXYXBZDJSLJQP-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.23
Rot. Bonds10

About 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine

1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine (PubChem CID 111647724) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine
PubChem CID111647724
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine
SMILESCCN/C(=N\CCCOCC1CCOC1)NCCc1ccccc1
InChIInChI=1S/C19H31N3O2/c1-2-20-19(22-12-9-17-7-4-3-5-8-17)21-11-6-13-23-15-18-10-14-24-16-18/h3-5,7-8,18H,2,6,9-16H2,1H3,(H2,20,21,22)
InChIKeyXHXYXBZDJSLJQP-UHFFFAOYSA-N
XLogP2.23
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647687
1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648150
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645862
1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647183
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111646771
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642647
1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646328
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646401
1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646773
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111646364
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111647744
1-ethyl-3-hexyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645451

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine (CID 111647724) is 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine is CCN/C(=N\CCCOCC1CCOC1)NCCc1ccccc1.
What is the InChIKey of 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine?
The InChIKey is XHXYXBZDJSLJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-2-20-19(22-12-9-17-7-4-3-5-8-17)21-11-6-13-23-15-18-10-14-24-16-18/h3-5,7-8,18H,2,6,9-16H2,1H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine?
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine has a molecular weight of 333.48 g/mol, XLogP of 2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine is sourced from PubChem (CID 111647724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).