1-[(4-bromothiophen-2-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide

C17H23BrIN3O2S — CID 111201785

IUPAC1-[(4-bromothiophen-2-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1cc(Br)cs1.I
InChIInChI=1S/C17H22BrN3O2S.HI/c1-4-19-17(21-10-14-8-13(18)11-24-14)20-9-12-5-6-15(22-2)16(7-12)23-3;/h5-8,11H,4,9-10H2,1-3H3,(H2,19,20,21);1H
InChIKeyGBUYOPNVXKHQID-UHFFFAOYSA-N
MW540.27 g/mol
LogP4.40
Rot. Bonds7

About 1-[(4-bromothiophen-2-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide

1-[(4-bromothiophen-2-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111201785) has the molecular formula C17H23BrIN3O2S and a molecular weight of 540.27 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111201785
Molecular FormulaC17H23BrIN3O2S
Molecular Weight540.27 g/mol
Exact Mass538.97
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1cc(Br)cs1.I
InChIInChI=1S/C17H22BrN3O2S.HI/c1-4-19-17(21-10-14-8-13(18)11-24-14)20-9-12-5-6-15(22-2)16(7-12)23-3;/h5-8,11H,4,9-10H2,1-3H3,(H2,19,20,21);1H
InChIKeyGBUYOPNVXKHQID-UHFFFAOYSA-N
XLogP4.40
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.27
LogP ≤ 54.40
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

1-[(4-bromophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111749856
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824
2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine
CID 111964417
5-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908254
2-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 91642147
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897862
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941007
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111202515
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111201375
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111202141

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111201785) is 1-[(4-bromothiophen-2-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1cc(Br)cs1.I.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is GBUYOPNVXKHQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2S.HI/c1-4-19-17(21-10-14-8-13(18)11-24-14)20-9-12-5-6-15(22-2)16(7-12)23-3;/h5-8,11H,4,9-10H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
1-[(4-bromothiophen-2-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 540.27 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111201785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).