2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C18H26IN3O2S — CID 111813510

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCC(C)(C)c2cccs2)cc1OC.I
InChIInChI=1S/C18H25N3O2S.HI/c1-18(2,16-6-5-9-24-16)12-21-17(19)20-11-13-7-8-14(22-3)15(10-13)23-4;/h5-10H,11-12H2,1-4H3,(H3,19,20,21);1H
InChIKeyRGVBZMVIFMNOED-UHFFFAOYSA-N
MW475.40 g/mol
LogP3.77
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111813510) has the molecular formula C18H26IN3O2S and a molecular weight of 475.40 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111813510
Molecular FormulaC18H26IN3O2S
Molecular Weight475.40 g/mol
Exact Mass475.08
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCC(C)(C)c2cccs2)cc1OC.I
InChIInChI=1S/C18H25N3O2S.HI/c1-18(2,16-6-5-9-24-16)12-21-17(19)20-11-13-7-8-14(22-3)15(10-13)23-4;/h5-10H,11-12H2,1-4H3,(H3,19,20,21);1H
InChIKeyRGVBZMVIFMNOED-UHFFFAOYSA-N
XLogP3.77
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 53.77
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'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823888
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 78963168
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111814855
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-thiophen-2-ylpropyl)guanidine
CID 111816912
2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111048186
1-(2-cyclopropylethyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111814647
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111986309
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111030379
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581880
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111028562
2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide
CID 111600738
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
CID 111045553

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111813510) is 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCC(C)(C)c2cccs2)cc1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is RGVBZMVIFMNOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S.HI/c1-18(2,16-6-5-9-24-16)12-21-17(19)20-11-13-7-8-14(22-3)15(10-13)23-4;/h5-10H,11-12H2,1-4H3,(H3,19,20,21);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 475.40 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111813510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).