1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide

C19H32IN3O2 — CID 109383243

IUPAC1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc(C(C)C)cc1)N(C)CC1CCOC1.I
InChIInChI=1S/C19H31N3O2.HI/c1-15(2)17-5-7-18(8-6-17)24-12-10-21-19(20-3)22(4)13-16-9-11-23-14-16;/h5-8,15-16H,9-14H2,1-4H3,(H,20,21);1H
InChIKeySJVSDFIWLWOAFV-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.35
Rot. Bonds7

About 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 109383243) has the molecular formula C19H32IN3O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID109383243
Molecular FormulaC19H32IN3O2
Molecular Weight461.39 g/mol
Exact Mass461.15
IUPAC Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc(C(C)C)cc1)N(C)CC1CCOC1.I
InChIInChI=1S/C19H31N3O2.HI/c1-15(2)17-5-7-18(8-6-17)24-12-10-21-19(20-3)22(4)13-16-9-11-23-14-16;/h5-8,15-16H,9-14H2,1-4H3,(H,20,21);1H
InChIKeySJVSDFIWLWOAFV-UHFFFAOYSA-N
XLogP3.35
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.35
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'}

Analyze 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 109383239
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 109382355
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
CID 109383449
3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382189
N-[3-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 109383131
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide
CID 109382237
3-[2-(4-fluorophenoxy)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386519
3-[3-(4-chloro-2-methylphenoxy)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384044
3-[3-(4-methoxyphenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383846
3-[2-[4-(4-methoxyphenoxy)phenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109407511
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 109382398
3-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383913

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide (CID 109383243) is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide is C/N=C(/NCCOc1ccc(C(C)C)cc1)N(C)CC1CCOC1.I.
What is the InChIKey of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is SJVSDFIWLWOAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.HI/c1-15(2)17-5-7-18(8-6-17)24-12-10-21-19(20-3)22(4)13-16-9-11-23-14-16;/h5-8,15-16H,9-14H2,1-4H3,(H,20,21);1H.
What are the key properties of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide?
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109383243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).