2-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2-methoxyethyl)guanidine;hydroiodide

C14H23ClIN3O2 — CID 110926694

IUPAC2-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2-methoxyethyl)guanidine;hydroiodide
SMILESCOCCN/C(N)=N/CCCOc1ccc(Cl)cc1C.I
InChIInChI=1S/C14H22ClN3O2.HI/c1-11-10-12(15)4-5-13(11)20-8-3-6-17-14(16)18-7-9-19-2;/h4-5,10H,3,6-9H2,1-2H3,(H3,16,17,18);1H
InChIKeyKLDBLWHDCRDPIF-UHFFFAOYSA-N
MW427.71 g/mol
LogP2.59
Rot. Bonds8

About 2-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2-methoxyethyl)guanidine;hydroiodide

2-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 110926694) has the molecular formula C14H23ClIN3O2 and a molecular weight of 427.71 g/mol. Its IUPAC name is 2-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID110926694
Molecular FormulaC14H23ClIN3O2
Molecular Weight427.71 g/mol
Exact Mass427.05
IUPAC Name2-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2-methoxyethyl)guanidine;hydroiodide
SMILESCOCCN/C(N)=N/CCCOc1ccc(Cl)cc1C.I
InChIInChI=1S/C14H22ClN3O2.HI/c1-11-10-12(15)4-5-13(11)20-8-3-6-17-14(16)18-7-9-19-2;/h4-5,10H,3,6-9H2,1-2H3,(H3,16,17,18);1H
InChIKeyKLDBLWHDCRDPIF-UHFFFAOYSA-N
XLogP2.59
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.71
LogP ≤ 52.59
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

2-(4-chloro-2-methylphenoxy)-N-(2-methoxyethyl)acetamide
CID 2276597
2-[3-(4-chloro-2-methylphenoxy)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111079500
2-[2-(4-chloro-2-methylphenoxy)ethylamino]guanidine
CID 95455698
2-[3-(2,4-dichlorophenoxy)propyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111085053
1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111803567
1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine
CID 109467901
2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine
CID 111752187
1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
CID 111752215
4-(4-chloro-2-methylphenoxy)-N'-hydroxybutanimidamide
CID 24697005
1-[2-(4-chlorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
CID 111032330
N-[2-(4-chloro-2-methylphenoxy)ethyl]-2,6-dimethoxybenzamide
CID 113102587
3-(4-chloro-2-methylphenoxy)propyl-(3-methoxypropyl)azanium
CID 7460478

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2-methoxyethyl)guanidine;hydroiodide (CID 110926694) is 2-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2-methoxyethyl)guanidine;hydroiodide is COCCN/C(N)=N/CCCOc1ccc(Cl)cc1C.I.
What is the InChIKey of 2-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is KLDBLWHDCRDPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2.HI/c1-11-10-12(15)4-5-13(11)20-8-3-6-17-14(16)18-7-9-19-2;/h4-5,10H,3,6-9H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of 2-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2-methoxyethyl)guanidine;hydroiodide?
2-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 427.71 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 110926694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).