2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

C18H30IN3O2 — CID 111139820

IUPAC2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCOC(C)c1ccccc1)NCC1CCCO1.I
InChIInChI=1S/C18H29N3O2.HI/c1-15(16-8-4-3-5-9-16)22-13-7-11-20-18(19-2)21-14-17-10-6-12-23-17;/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyMFCYBZOIUZRUQJ-UHFFFAOYSA-N
MW447.36 g/mol
LogP3.12
Rot. Bonds8

About 2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (PubChem CID 111139820) has the molecular formula C18H30IN3O2 and a molecular weight of 447.36 g/mol. Its IUPAC name is 2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
PubChem CID111139820
Molecular FormulaC18H30IN3O2
Molecular Weight447.36 g/mol
Exact Mass447.14
IUPAC Name2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCOC(C)c1ccccc1)NCC1CCCO1.I
InChIInChI=1S/C18H29N3O2.HI/c1-15(16-8-4-3-5-9-16)22-13-7-11-20-18(19-2)21-14-17-10-6-12-23-17;/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyMFCYBZOIUZRUQJ-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
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

1-(3,3-diphenylpropyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137624
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111659216
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111152101
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111262448
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111403896
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]guanidine
CID 111560771
2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111545682
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111262449
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111400411
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111403820

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (CID 111139820) is 2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is C/N=C(/NCCCOC(C)c1ccccc1)NCC1CCCO1.I.
What is the InChIKey of 2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The InChIKey is MFCYBZOIUZRUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.HI/c1-15(16-8-4-3-5-9-16)22-13-7-11-20-18(19-2)21-14-17-10-6-12-23-17;/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide has a molecular weight of 447.36 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111139820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).