3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide

C18H30IN3O2 — CID 109381993

IUPAC3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOc1ccccc1)N(C)CC1CCOC1.I
InChIInChI=1S/C18H29N3O2.HI/c1-3-19-18(21(2)14-16-10-13-22-15-16)20-11-7-12-23-17-8-5-4-6-9-17;/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H,19,20);1H
InChIKeyMMJYBSYAVZISRV-UHFFFAOYSA-N
MW447.36 g/mol
LogP3.01
Rot. Bonds8

About 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide (PubChem CID 109381993) has the molecular formula C18H30IN3O2 and a molecular weight of 447.36 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
PubChem CID109381993
Molecular FormulaC18H30IN3O2
Molecular Weight447.36 g/mol
Exact Mass447.14
IUPAC Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOc1ccccc1)N(C)CC1CCOC1.I
InChIInChI=1S/C18H29N3O2.HI/c1-3-19-18(21(2)14-16-10-13-22-15-16)20-11-7-12-23-17-8-5-4-6-9-17;/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H,19,20);1H
InChIKeyMMJYBSYAVZISRV-UHFFFAOYSA-N
XLogP3.01
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 53.01
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

2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386388
2-(3-ethoxypropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383707
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
CID 109383449
3-ethyl-1-methyl-2-[4-(N-methylanilino)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384403
3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386840
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 109381887
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 109382355
2-[3-(2,4-dichlorophenoxy)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383595
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(3-propoxyphenyl)ethyl]guanidine
CID 109381718
2-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384097
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-phenoxybutyl)guanidine;hydroiodide
CID 109381807
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide (CID 109381993) is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide is CCN/C(=N\CCCOc1ccccc1)N(C)CC1CCOC1.I.
What is the InChIKey of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide?
The InChIKey is MMJYBSYAVZISRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.HI/c1-3-19-18(21(2)14-16-10-13-22-15-16)20-11-7-12-23-17-8-5-4-6-9-17;/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H,19,20);1H.
What are the key properties of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide?
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide has a molecular weight of 447.36 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 109381993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).