2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide

C18H29FIN3O2 — CID 111362930

IUPAC2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COCC1CC1)NCCc1ccccc1F.I
InChIInChI=1S/C18H28FN3O2.HI/c1-2-20-18(21-10-9-15-5-3-4-6-17(15)19)22-11-16(23)13-24-12-14-7-8-14;/h3-6,14,16,23H,2,7-13H2,1H3,(H2,20,21,22);1H
InChIKeyKGAYPEYWQMMKLF-UHFFFAOYSA-N
MW465.35 g/mol
LogP2.33
Rot. Bonds10

About 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide

2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 111362930) has the molecular formula C18H29FIN3O2 and a molecular weight of 465.35 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
PubChem CID111362930
Molecular FormulaC18H29FIN3O2
Molecular Weight465.35 g/mol
Exact Mass465.13
IUPAC Name2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COCC1CC1)NCCc1ccccc1F.I
InChIInChI=1S/C18H28FN3O2.HI/c1-2-20-18(21-10-9-15-5-3-4-6-17(15)19)22-11-16(23)13-24-12-14-7-8-14;/h3-6,14,16,23H,2,7-13H2,1H3,(H2,20,21,22);1H
InChIKeyKGAYPEYWQMMKLF-UHFFFAOYSA-N
XLogP2.33
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111266329
1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethylguanidine
CID 111209320
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111265085
2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,3-difluorophenyl)ethyl]-3-ethylguanidine
CID 111566727
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111362727
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493605
2-(2-butoxyethyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362219
2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111965824
2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111322904
2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012058
2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111353098
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643897

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide (CID 111362930) is 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)COCC1CC1)NCCc1ccccc1F.I.
What is the InChIKey of 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?
The InChIKey is KGAYPEYWQMMKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O2.HI/c1-2-20-18(21-10-9-15-5-3-4-6-17(15)19)22-11-16(23)13-24-12-14-7-8-14;/h3-6,14,16,23H,2,7-13H2,1H3,(H2,20,21,22);1H.
What are the key properties of 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?
2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 465.35 g/mol, XLogP of 2.33, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111362930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).