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

C17H25IN4O2S — CID 111522275

IUPAC1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCOc1cccc(OC)c1.I
InChIInChI=1S/C17H24N4O2S.HI/c1-4-18-17(21-12-16-20-11-13(2)24-16)19-8-9-23-15-7-5-6-14(10-15)22-3;/h5-7,10-11H,4,8-9,12H2,1-3H3,(H2,18,19,21);1H
InChIKeyVRFSKLHIIPMMSV-UHFFFAOYSA-N
MW476.38 g/mol
LogP3.21
Rot. Bonds8

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

1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111522275) has the molecular formula C17H25IN4O2S and a molecular weight of 476.38 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111522275
Molecular FormulaC17H25IN4O2S
Molecular Weight476.38 g/mol
Exact Mass476.07
IUPAC Name1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCOc1cccc(OC)c1.I
InChIInChI=1S/C17H24N4O2S.HI/c1-4-18-17(21-12-16-20-11-13(2)24-16)19-8-9-23-15-7-5-6-14(10-15)22-3;/h5-7,10-11H,4,8-9,12H2,1-3H3,(H2,18,19,21);1H
InChIKeyVRFSKLHIIPMMSV-UHFFFAOYSA-N
XLogP3.21
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522782
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111517847
2-benzyl-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]guanidine
CID 110952614
1-ethyl-3-[4-(4-methylphenoxy)butyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111525314
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111982421
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111516956
1-ethyl-3-[3-(3-methoxyphenoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790373
methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111525321
1-ethyl-3-(2-methoxyethyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111790089
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111523020
N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111524287
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512219

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111522275) is 1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C)s1)NCCOc1cccc(OC)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is VRFSKLHIIPMMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S.HI/c1-4-18-17(21-12-16-20-11-13(2)24-16)19-8-9-23-15-7-5-6-14(10-15)22-3;/h5-7,10-11H,4,8-9,12H2,1-3H3,(H2,18,19,21);1H.
What are the key properties of 1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 476.38 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111522275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).