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

C17H24IN3O3S — CID 111823888

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCC(C)(O)c2cccs2)cc1OC.I
InChIInChI=1S/C17H23N3O3S.HI/c1-17(21,15-5-4-8-24-15)11-20-16(18)19-10-12-6-7-13(22-2)14(9-12)23-3;/h4-9,21H,10-11H2,1-3H3,(H3,18,19,20);1H
InChIKeyWYXRRRKDIHBSST-UHFFFAOYSA-N
MW477.37 g/mol
LogP2.70
Rot. Bonds7

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

2-[(3,4-dimethoxyphenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111823888) has the molecular formula C17H24IN3O3S and a molecular weight of 477.37 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111823888
Molecular FormulaC17H24IN3O3S
Molecular Weight477.37 g/mol
Exact Mass477.06
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCC(C)(O)c2cccs2)cc1OC.I
InChIInChI=1S/C17H23N3O3S.HI/c1-17(21,15-5-4-8-24-15)11-20-16(18)19-10-12-6-7-13(22-2)14(9-12)23-3;/h4-9,21H,10-11H2,1-3H3,(H3,18,19,20);1H
InChIKeyWYXRRRKDIHBSST-UHFFFAOYSA-N
XLogP2.70
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111813510
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419375
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111814855
N-[5-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 109420161
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-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109419113
1-[(3-ethoxy-4-methoxyphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol
CID 111440651
1-(2-cyclopropylethyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111814647
methyl 6-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111029161
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111030379
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 78963168

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111823888) is 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCC(C)(O)c2cccs2)cc1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is WYXRRRKDIHBSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S.HI/c1-17(21,15-5-4-8-24-15)11-20-16(18)19-10-12-6-7-13(22-2)14(9-12)23-3;/h4-9,21H,10-11H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 477.37 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111823888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).