1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide

C18H26ClIN4OS — CID 111680751

IUPAC1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc(C)cs1)NCC(C)Oc1ccc(Cl)cc1.I
InChIInChI=1S/C18H25ClN4OS.HI/c1-13-12-25-17(23-13)5-4-10-21-18(20-3)22-11-14(2)24-16-8-6-15(19)7-9-16;/h6-9,12,14H,4-5,10-11H2,1-3H3,(H2,20,21,22);1H
InChIKeyQSKKEVBJFVFWAM-UHFFFAOYSA-N
MW508.86 g/mol
LogP4.29
Rot. Bonds8

About 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide

1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111680751) has the molecular formula C18H26ClIN4OS and a molecular weight of 508.86 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
PubChem CID111680751
Molecular FormulaC18H26ClIN4OS
Molecular Weight508.86 g/mol
Exact Mass508.06
IUPAC Name1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc(C)cs1)NCC(C)Oc1ccc(Cl)cc1.I
InChIInChI=1S/C18H25ClN4OS.HI/c1-13-12-25-17(23-13)5-4-10-21-18(20-3)22-11-14(2)24-16-8-6-15(19)7-9-16;/h6-9,12,14H,4-5,10-11H2,1-3H3,(H2,20,21,22);1H
InChIKeyQSKKEVBJFVFWAM-UHFFFAOYSA-N
XLogP4.29
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.86
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111197400
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111684014
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343518
1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 111680497
1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111225048
1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine
CID 111680298
1-(2-methoxyethyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 110941757
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342694
1-(2-ethylbutyl)-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111891056
1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111680831
1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111680602
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111680488

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (CID 111680751) is 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCc1nc(C)cs1)NCC(C)Oc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The InChIKey is QSKKEVBJFVFWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4OS.HI/c1-13-12-25-17(23-13)5-4-10-21-18(20-3)22-11-14(2)24-16-8-6-15(19)7-9-16;/h6-9,12,14H,4-5,10-11H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 508.86 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111680751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).