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

C20H31IN4OS — CID 111272502

IUPAC3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1csc(C(C)C)n1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C20H30N4OS.HI/c1-6-21-20(22-12-11-17-14-26-19(23-17)15(2)3)24(4)13-16-7-9-18(25-5)10-8-16;/h7-10,14-15H,6,11-13H2,1-5H3,(H,21,22);1H
InChIKeyFTNLEJRETIGHEL-UHFFFAOYSA-N
MW502.47 g/mol
LogP4.53
Rot. Bonds8

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

3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111272502) has the molecular formula C20H31IN4OS and a molecular weight of 502.47 g/mol. Its IUPAC name is 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111272502
Molecular FormulaC20H31IN4OS
Molecular Weight502.47 g/mol
Exact Mass502.13
IUPAC Name3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1csc(C(C)C)n1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C20H30N4OS.HI/c1-6-21-20(22-12-11-17-14-26-19(23-17)15(2)3)24(4)13-16-7-9-18(25-5)10-8-16;/h7-10,14-15H,6,11-13H2,1-5H3,(H,21,22);1H
InChIKeyFTNLEJRETIGHEL-UHFFFAOYSA-N
XLogP4.53
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 109455226
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide
CID 109455555
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111272526
2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111271274
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111274621
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 109457108
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402001
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-propylguanidine
CID 109456260
3-ethyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423121
3-ethyl-2-[3-(4-methoxyphenyl)butyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423037
3-ethyl-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109455205
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111272788

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111272502) is 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1csc(C(C)C)n1)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is FTNLEJRETIGHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS.HI/c1-6-21-20(22-12-11-17-14-26-19(23-17)15(2)3)24(4)13-16-7-9-18(25-5)10-8-16;/h7-10,14-15H,6,11-13H2,1-5H3,(H,21,22);1H.
What are the key properties of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 502.47 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111272502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).