2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide

C19H32IN3O2 — CID 110027162

IUPAC2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide
SMILESCCOCCC/N=C(\N)NC(CC1CCOCC1)c1ccccc1.I
InChIInChI=1S/C19H31N3O2.HI/c1-2-23-12-6-11-21-19(20)22-18(17-7-4-3-5-8-17)15-16-9-13-24-14-10-16;/h3-5,7-8,16,18H,2,6,9-15H2,1H3,(H3,20,21,22);1H
InChIKeyKPEZAHHNGJQOMZ-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.49
Rot. Bonds9

About 2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide

2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide (PubChem CID 110027162) has the molecular formula C19H32IN3O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide
PubChem CID110027162
Molecular FormulaC19H32IN3O2
Molecular Weight461.39 g/mol
Exact Mass461.15
IUPAC Name2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide
SMILESCCOCCC/N=C(\N)NC(CC1CCOCC1)c1ccccc1.I
InChIInChI=1S/C19H31N3O2.HI/c1-2-23-12-6-11-21-19(20)22-18(17-7-4-3-5-8-17)15-16-9-13-24-14-10-16;/h3-5,7-8,16,18H,2,6,9-15H2,1H3,(H3,20,21,22);1H
InChIKeyKPEZAHHNGJQOMZ-UHFFFAOYSA-N
XLogP3.49
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(3-methylbutyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine
CID 110027175
2-[2-(4-methoxyphenyl)ethyl]-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine
CID 110027185
2-cycloheptyl-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide
CID 110027122
1-(2,6-diethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111818460
2-(3-ethoxypropyl)-1-(2-phenylcyclopropyl)guanidine
CID 111046101
1-(4-ethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111818498
1-(1-hydroxypropan-2-yl)-1-methyl-3-[2-(oxan-4-yl)-1-phenylethyl]urea
CID 110028474
2-(3-ethoxypropyl)-1-(2-phenylethyl)guanidine
CID 111022885
1-(4-methylphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111818603
1-(2,5-diethoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine
CID 110027131
2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111031127
1-[(1S)-1-phenylethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 95761516

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide (CID 110027162) is 2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide is CCOCCC/N=C(\N)NC(CC1CCOCC1)c1ccccc1.I.
What is the InChIKey of 2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide?
The InChIKey is KPEZAHHNGJQOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.HI/c1-2-23-12-6-11-21-19(20)22-18(17-7-4-3-5-8-17)15-16-9-13-24-14-10-16;/h3-5,7-8,16,18H,2,6,9-15H2,1H3,(H3,20,21,22);1H.
What are the key properties of 2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide?
2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide is sourced from PubChem (CID 110027162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).