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

C18H28Cl2IN3O2 — CID 109383595

IUPAC2-[3-(2,4-dichlorophenoxy)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOc1ccc(Cl)cc1Cl)N(C)CC1CCOC1.I
InChIInChI=1S/C18H27Cl2N3O2.HI/c1-3-21-18(23(2)12-14-7-10-24-13-14)22-8-4-9-25-17-6-5-15(19)11-16(17)20;/h5-6,11,14H,3-4,7-10,12-13H2,1-2H3,(H,21,22);1H
InChIKeyBPFHNUQIHULTKP-UHFFFAOYSA-N
MW516.25 g/mol
LogP4.31
Rot. Bonds8

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

2-[3-(2,4-dichlorophenoxy)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109383595) has the molecular formula C18H28Cl2IN3O2 and a molecular weight of 516.25 g/mol. Its IUPAC name is 2-[3-(2,4-dichlorophenoxy)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(2,4-dichlorophenoxy)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109383595
Molecular FormulaC18H28Cl2IN3O2
Molecular Weight516.25 g/mol
Exact Mass515.06
IUPAC Name2-[3-(2,4-dichlorophenoxy)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOc1ccc(Cl)cc1Cl)N(C)CC1CCOC1.I
InChIInChI=1S/C18H27Cl2N3O2.HI/c1-3-21-18(23(2)12-14-7-10-24-13-14)22-8-4-9-25-17-6-5-15(19)11-16(17)20;/h5-6,11,14H,3-4,7-10,12-13H2,1-2H3,(H,21,22);1H
InChIKeyBPFHNUQIHULTKP-UHFFFAOYSA-N
XLogP4.31
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.25
LogP ≤ 54.31
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-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109381993
2-(3-ethoxypropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383707
2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384321
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
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-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 109384829
2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385719
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
CID 109383449
2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386388
3-[3-(4-chloro-2-methylphenoxy)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384044
2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385075
3-ethyl-1-methyl-2-[4-(N-methylanilino)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384403

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dichlorophenoxy)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(2,4-dichlorophenoxy)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109383595) is 2-[3-(2,4-dichlorophenoxy)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(2,4-dichlorophenoxy)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(2,4-dichlorophenoxy)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CCCOc1ccc(Cl)cc1Cl)N(C)CC1CCOC1.I.
What is the InChIKey of 2-[3-(2,4-dichlorophenoxy)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is BPFHNUQIHULTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Cl2N3O2.HI/c1-3-21-18(23(2)12-14-7-10-24-13-14)22-8-4-9-25-17-6-5-15(19)11-16(17)20;/h5-6,11,14H,3-4,7-10,12-13H2,1-2H3,(H,21,22);1H.
What are the key properties of 2-[3-(2,4-dichlorophenoxy)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
2-[3-(2,4-dichlorophenoxy)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 516.25 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dichlorophenoxy)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109383595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).