2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C21H36IN3O2 — CID 109386388

IUPAC2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCCCOc1ccc(CC/N=C(\NCC)N(C)CC2CCOC2)cc1.I
InChIInChI=1S/C21H35N3O2.HI/c1-4-6-14-26-20-9-7-18(8-10-20)11-13-23-21(22-5-2)24(3)16-19-12-15-25-17-19;/h7-10,19H,4-6,11-17H2,1-3H3,(H,22,23);1H
InChIKeyJJJHRGUGFBZNPV-UHFFFAOYSA-N
MW489.44 g/mol
LogP3.96
Rot. Bonds10

About 2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109386388) has the molecular formula C21H36IN3O2 and a molecular weight of 489.44 g/mol. Its IUPAC name is 2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109386388
Molecular FormulaC21H36IN3O2
Molecular Weight489.44 g/mol
Exact Mass489.19
IUPAC Name2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCCCOc1ccc(CC/N=C(\NCC)N(C)CC2CCOC2)cc1.I
InChIInChI=1S/C21H35N3O2.HI/c1-4-6-14-26-20-9-7-18(8-10-20)11-13-23-21(22-5-2)24(3)16-19-12-15-25-17-19;/h7-10,19H,4-6,11-17H2,1-3H3,(H,22,23);1H
InChIKeyJJJHRGUGFBZNPV-UHFFFAOYSA-N
XLogP3.96
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
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

3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382158
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109381993
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
CID 109383449
2-[2-(4-cyclopentyloxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382802
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(3-propoxyphenyl)ethyl]guanidine
CID 109381718
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 109382020
3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386840
2-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384097
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382759
3-ethyl-2-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384802
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382760

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109386388) is 2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCCCOc1ccc(CC/N=C(\NCC)N(C)CC2CCOC2)cc1.I.
What is the InChIKey of 2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is JJJHRGUGFBZNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2.HI/c1-4-6-14-26-20-9-7-18(8-10-20)11-13-23-21(22-5-2)24(3)16-19-12-15-25-17-19;/h7-10,19H,4-6,11-17H2,1-3H3,(H,22,23);1H.
What are the key properties of 2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 489.44 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109386388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).