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

C18H27IN4OS — CID 111251714

IUPAC1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCc1nc(C)cs1)NCc1cccc(OC)c1.I
InChIInChI=1S/C18H26N4OS.HI/c1-14-13-24-17(22-14)9-4-5-10-20-18(19-2)21-12-15-7-6-8-16(11-15)23-3;/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H2,19,20,21);1H
InChIKeyRDFKSLXPXPMJBA-UHFFFAOYSA-N
MW474.41 g/mol
LogP3.77
Rot. Bonds8

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

1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 111251714) has the molecular formula C18H27IN4OS and a molecular weight of 474.41 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
PubChem CID111251714
Molecular FormulaC18H27IN4OS
Molecular Weight474.41 g/mol
Exact Mass474.10
IUPAC Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCc1nc(C)cs1)NCc1cccc(OC)c1.I
InChIInChI=1S/C18H26N4OS.HI/c1-14-13-24-17(22-14)9-4-5-10-20-18(19-2)21-12-15-7-6-8-16(11-15)23-3;/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H2,19,20,21);1H
InChIKeyRDFKSLXPXPMJBA-UHFFFAOYSA-N
XLogP3.77
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 53.77
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-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111203025
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135277
1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129786
1-(3-methoxypropyl)-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 110975999
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111251279
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687945
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111174861
1-(2-methoxyethyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 110941757
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251597
1-[(3-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111176980
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111250832
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111651301

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide (CID 111251714) is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide is C/N=C(\NCCCCc1nc(C)cs1)NCc1cccc(OC)c1.I.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The InChIKey is RDFKSLXPXPMJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS.HI/c1-14-13-24-17(22-14)9-4-5-10-20-18(19-2)21-12-15-7-6-8-16(11-15)23-3;/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 474.41 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111251714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).