1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

C17H24IN3OS — CID 111275088

IUPAC1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCOc1ccc(CN(C)/C(=N/C)NCc2ccsc2)cc1.I
InChIInChI=1S/C17H23N3OS.HI/c1-4-21-16-7-5-14(6-8-16)12-20(3)17(18-2)19-11-15-9-10-22-13-15;/h5-10,13H,4,11-12H2,1-3H3,(H,18,19);1H
InChIKeyDIHHSEPVUQHHTR-UHFFFAOYSA-N
MW445.37 g/mol
LogP3.97
Rot. Bonds6

About 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111275088) has the molecular formula C17H24IN3OS and a molecular weight of 445.37 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111275088
Molecular FormulaC17H24IN3OS
Molecular Weight445.37 g/mol
Exact Mass445.07
IUPAC Name1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCOc1ccc(CN(C)/C(=N/C)NCc2ccsc2)cc1.I
InChIInChI=1S/C17H23N3OS.HI/c1-4-21-16-7-5-14(6-8-16)12-20(3)17(18-2)19-11-15-9-10-22-13-15;/h5-10,13H,4,11-12H2,1-3H3,(H,18,19);1H
InChIKeyDIHHSEPVUQHHTR-UHFFFAOYSA-N
XLogP3.97
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111307187
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111275486
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111275454
3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111275359
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111275434
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111275200
3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111274762
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111275672
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111275259
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111275452
3-(2-butoxyethyl)-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111275065
3-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111274742

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111275088) is 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCOc1ccc(CN(C)/C(=N/C)NCc2ccsc2)cc1.I.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is DIHHSEPVUQHHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS.HI/c1-4-21-16-7-5-14(6-8-16)12-20(3)17(18-2)19-11-15-9-10-22-13-15;/h5-10,13H,4,11-12H2,1-3H3,(H,18,19);1H.
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 445.37 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111275088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).