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

C16H25ClIN3O2 — CID 109382189

IUPAC3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccccc1Cl)N(C)CC1CCOC1.I
InChIInChI=1S/C16H24ClN3O2.HI/c1-18-16(20(2)11-13-7-9-21-12-13)19-8-10-22-15-6-4-3-5-14(15)17;/h3-6,13H,7-12H2,1-2H3,(H,18,19);1H
InChIKeyOMCSRCKVDCDZKS-UHFFFAOYSA-N
MW453.75 g/mol
LogP2.88
Rot. Bonds6

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

3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109382189) has the molecular formula C16H25ClIN3O2 and a molecular weight of 453.75 g/mol. Its IUPAC name is 3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109382189
Molecular FormulaC16H25ClIN3O2
Molecular Weight453.75 g/mol
Exact Mass453.07
IUPAC Name3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccccc1Cl)N(C)CC1CCOC1.I
InChIInChI=1S/C16H24ClN3O2.HI/c1-18-16(20(2)11-13-7-9-21-12-13)19-8-10-22-15-6-4-3-5-14(15)17;/h3-6,13H,7-12H2,1-2H3,(H,18,19);1H
InChIKeyOMCSRCKVDCDZKS-UHFFFAOYSA-N
XLogP2.88
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.75
LogP ≤ 52.88
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

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 109382355
2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109383097
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
CID 109383243
3-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383913
3-[3-(4-chloro-2-methylphenoxy)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384044
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-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 109383239
1,2-dimethyl-3-[3-(N-methylanilino)propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383919
3-[[2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383861
3-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386014
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 109385253
3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381413

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109382189) is 3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCOc1ccccc1Cl)N(C)CC1CCOC1.I.
What is the InChIKey of 3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is OMCSRCKVDCDZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2.HI/c1-18-16(20(2)11-13-7-9-21-12-13)19-8-10-22-15-6-4-3-5-14(15)17;/h3-6,13H,7-12H2,1-2H3,(H,18,19);1H.
What are the key properties of 3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 453.75 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109382189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).