1-cyclopropyl-2-[2-(3,4-difluorophenoxy)ethyl]-3-ethylguanidine;hydroiodide

C14H20F2IN3O — CID 111548994

IUPAC1-cyclopropyl-2-[2-(3,4-difluorophenoxy)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCOc1ccc(F)c(F)c1)NC1CC1.I
InChIInChI=1S/C14H19F2N3O.HI/c1-2-17-14(19-10-3-4-10)18-7-8-20-11-5-6-12(15)13(16)9-11;/h5-6,9-10H,2-4,7-8H2,1H3,(H2,17,18,19);1H
InChIKeyPBVNECHRDVAJBJ-UHFFFAOYSA-N
MW411.23 g/mol
LogP2.68
Rot. Bonds6

About 1-cyclopropyl-2-[2-(3,4-difluorophenoxy)ethyl]-3-ethylguanidine;hydroiodide

1-cyclopropyl-2-[2-(3,4-difluorophenoxy)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111548994) has the molecular formula C14H20F2IN3O and a molecular weight of 411.23 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-(3,4-difluorophenoxy)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-(3,4-difluorophenoxy)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111548994
Molecular FormulaC14H20F2IN3O
Molecular Weight411.23 g/mol
Exact Mass411.06
IUPAC Name1-cyclopropyl-2-[2-(3,4-difluorophenoxy)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCOc1ccc(F)c(F)c1)NC1CC1.I
InChIInChI=1S/C14H19F2N3O.HI/c1-2-17-14(19-10-3-4-10)18-7-8-20-11-5-6-12(15)13(16)9-11;/h5-6,9-10H,2-4,7-8H2,1H3,(H2,17,18,19);1H
InChIKeyPBVNECHRDVAJBJ-UHFFFAOYSA-N
XLogP2.68
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.23
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-2-[2-(2,4-difluorophenoxy)ethyl]-3-ethylguanidine
CID 111548975
1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 110988257
1-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylguanidine
CID 110987756
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-cyclopropyl-3-ethylguanidine
CID 110987930
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111190307
2-[2-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111979027
1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017376
1-cyclopropyl-3-ethyl-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111790858
1-cyclohexyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine
CID 111806172
1-cyclopropyl-2-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111549026
1-cyclopentyl-3-ethyl-2-[3-(4-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 110989774
1-ethyl-2-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317353

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[2-(3,4-difluorophenoxy)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-2-[2-(3,4-difluorophenoxy)ethyl]-3-ethylguanidine;hydroiodide (CID 111548994) is 1-cyclopropyl-2-[2-(3,4-difluorophenoxy)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-2-[2-(3,4-difluorophenoxy)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-2-[2-(3,4-difluorophenoxy)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCOc1ccc(F)c(F)c1)NC1CC1.I.
What is the InChIKey of 1-cyclopropyl-2-[2-(3,4-difluorophenoxy)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is PBVNECHRDVAJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O.HI/c1-2-17-14(19-10-3-4-10)18-7-8-20-11-5-6-12(15)13(16)9-11;/h5-6,9-10H,2-4,7-8H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-cyclopropyl-2-[2-(3,4-difluorophenoxy)ethyl]-3-ethylguanidine;hydroiodide?
1-cyclopropyl-2-[2-(3,4-difluorophenoxy)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 411.23 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[2-(3,4-difluorophenoxy)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111548994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).