1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

C18H30IN3O2 — CID 111339978

IUPAC1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC1CCCO1)NCCc1ccccc1OC.I
InChIInChI=1S/C18H29N3O2.HI/c1-3-19-18(21-13-11-16-8-6-14-23-16)20-12-10-15-7-4-5-9-17(15)22-2;/h4-5,7,9,16H,3,6,8,10-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyARNKKFQMTKSATF-UHFFFAOYSA-N
MW447.36 g/mol
LogP2.98
Rot. Bonds8

About 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111339978) has the molecular formula C18H30IN3O2 and a molecular weight of 447.36 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111339978
Molecular FormulaC18H30IN3O2
Molecular Weight447.36 g/mol
Exact Mass447.14
IUPAC Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC1CCCO1)NCCc1ccccc1OC.I
InChIInChI=1S/C18H29N3O2.HI/c1-3-19-18(21-13-11-16-8-6-14-23-16)20-12-10-15-7-4-5-9-17(15)22-2;/h4-5,7,9,16H,3,6,8,10-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyARNKKFQMTKSATF-UHFFFAOYSA-N
XLogP2.98
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
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-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111340234
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111875668
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111340926
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340239
2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339946
1,3-diethyl-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110913747
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111215622
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111340512
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111340442
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111785223
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968855
1,3-diethyl-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 110913748

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (CID 111339978) is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCC1CCCO1)NCCc1ccccc1OC.I.
What is the InChIKey of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is ARNKKFQMTKSATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.HI/c1-3-19-18(21-13-11-16-8-6-14-23-16)20-12-10-15-7-4-5-9-17(15)22-2;/h4-5,7,9,16H,3,6,8,10-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 447.36 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111339978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).