1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide

C19H32FIN4O2 — CID 111262830

IUPAC1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)NCC1CCCN1CC.I
InChIInChI=1S/C19H31FN4O2.HI/c1-3-21-19(22-12-16-6-5-11-24(16)4-2)23-13-17(25)14-26-18-9-7-15(20)8-10-18;/h7-10,16-17,25H,3-6,11-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyDNUBIRKOXSJWRQ-UHFFFAOYSA-N
MW494.39 g/mol
LogP2.22
Rot. Bonds9

About 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide (PubChem CID 111262830) has the molecular formula C19H32FIN4O2 and a molecular weight of 494.39 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
PubChem CID111262830
Molecular FormulaC19H32FIN4O2
Molecular Weight494.39 g/mol
Exact Mass494.16
IUPAC Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)NCC1CCCN1CC.I
InChIInChI=1S/C19H31FN4O2.HI/c1-3-21-19(22-12-16-6-5-11-24(16)4-2)23-13-17(25)14-26-18-9-7-15(20)8-10-18;/h7-10,16-17,25H,3-6,11-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyDNUBIRKOXSJWRQ-UHFFFAOYSA-N
XLogP2.22
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 52.22
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 111262831
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111713883
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111260924
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415199
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111262628
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125537
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111788322
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386683
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111992314
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(4-fluorophenoxy)acetamide
CID 56951797
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 111992358
2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111794890

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide (CID 111262830) is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide is CCN/C(=N\CC(O)COc1ccc(F)cc1)NCC1CCCN1CC.I.
What is the InChIKey of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide?
The InChIKey is DNUBIRKOXSJWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O2.HI/c1-3-21-19(22-12-16-6-5-11-24(16)4-2)23-13-17(25)14-26-18-9-7-15(20)8-10-18;/h7-10,16-17,25H,3-6,11-14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide?
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide has a molecular weight of 494.39 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide is sourced from PubChem (CID 111262830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).