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

C19H30FN3O3 — CID 111408053

IUPAC1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccccc1F)NCCCOCC1CCCO1
InChIInChI=1S/C19H30FN3O3/c1-2-21-19(22-10-6-11-25-14-15-7-5-12-26-15)23-13-18(24)16-8-3-4-9-17(16)20/h3-4,8-9,15,18,24H,2,5-7,10-14H2,1H3,(H2,21,22,23)
InChIKeyJQSAXCXLJNRNCN-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.00
Rot. Bonds10

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

1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111408053) has the molecular formula C19H30FN3O3 and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID111408053
Molecular FormulaC19H30FN3O3
Molecular Weight367.47 g/mol
Exact Mass367.23
IUPAC Name1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccccc1F)NCCCOCC1CCCO1
InChIInChI=1S/C19H30FN3O3/c1-2-21-19(22-10-6-11-25-14-15-7-5-12-26-15)23-13-18(24)16-8-3-4-9-17(16)20/h3-4,8-9,15,18,24H,2,5-7,10-14H2,1H3,(H2,21,22,23)
InChIKeyJQSAXCXLJNRNCN-UHFFFAOYSA-N
XLogP2.00
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.00
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-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111797954
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409462
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(3-phenoxypropyl)guanidine
CID 111409407
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111988492
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409455
2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409344
1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407716
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111659147
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111409332
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012737
2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409631
1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111840232

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111408053) is 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is CCN/C(=N\CC(O)c1ccccc1F)NCCCOCC1CCCO1.
What is the InChIKey of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is JQSAXCXLJNRNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O3/c1-2-21-19(22-10-6-11-25-14-15-7-5-12-26-15)23-13-18(24)16-8-3-4-9-17(16)20/h3-4,8-9,15,18,24H,2,5-7,10-14H2,1H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 367.47 g/mol, XLogP of 2.00, 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-(2-fluorophenyl)-2-hydroxyethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111408053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).