1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

C17H24ClIN4OS — CID 111680445

IUPAC1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnc(C)s1)NCC(C)Oc1ccc(Cl)cc1.I
InChIInChI=1S/C17H23ClN4OS.HI/c1-4-19-17(22-11-16-10-20-13(3)24-16)21-9-12(2)23-15-7-5-14(18)6-8-15;/h5-8,10,12H,4,9,11H2,1-3H3,(H2,19,21,22);1H
InChIKeyDUJBCCOKLOTBNS-UHFFFAOYSA-N
MW494.83 g/mol
LogP4.25
Rot. Bonds7

About 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111680445) has the molecular formula C17H24ClIN4OS and a molecular weight of 494.83 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111680445
Molecular FormulaC17H24ClIN4OS
Molecular Weight494.83 g/mol
Exact Mass494.04
IUPAC Name1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnc(C)s1)NCC(C)Oc1ccc(Cl)cc1.I
InChIInChI=1S/C17H23ClN4OS.HI/c1-4-19-17(22-11-16-10-20-13(3)24-16)21-9-12(2)23-15-7-5-14(18)6-8-15;/h5-8,10,12H,4,9,11H2,1-3H3,(H2,19,21,22);1H
InChIKeyDUJBCCOKLOTBNS-UHFFFAOYSA-N
XLogP4.25
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.83
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]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-ethyl-3-(2-ethylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111890797
1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenylpropyl)guanidine
CID 111342461
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111276628
1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine
CID 111680298
1-ethyl-3-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110977063
1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004624
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111712697
1-butyl-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111151239
1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947847
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111197607
1-tert-butyl-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110964276
1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111680271

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (CID 111680445) is 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnc(C)s1)NCC(C)Oc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is DUJBCCOKLOTBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4OS.HI/c1-4-19-17(22-11-16-10-20-13(3)24-16)21-9-12(2)23-15-7-5-14(18)6-8-15;/h5-8,10,12H,4,9,11H2,1-3H3,(H2,19,21,22);1H.
What are the key properties of 1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 494.83 g/mol, XLogP of 4.25, 7 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]-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111680445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).