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

C20H30IN3O3S — CID 111986622

IUPAC1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1cccs1)NCC(O)c1ccc(OC)c(OC)c1.I
InChIInChI=1S/C20H29N3O3S.HI/c1-5-21-20(22-12-14(2)19-7-6-10-27-19)23-13-16(24)15-8-9-17(25-3)18(11-15)26-4;/h6-11,14,16,24H,5,12-13H2,1-4H3,(H2,21,22,23);1H
InChIKeyXYCJJIKDQCRCLH-UHFFFAOYSA-N
MW519.45 g/mol
LogP3.78
Rot. Bonds9

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

1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111986622) has the molecular formula C20H30IN3O3S and a molecular weight of 519.45 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111986622
Molecular FormulaC20H30IN3O3S
Molecular Weight519.45 g/mol
Exact Mass519.11
IUPAC Name1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1cccs1)NCC(O)c1ccc(OC)c(OC)c1.I
InChIInChI=1S/C20H29N3O3S.HI/c1-5-21-20(22-12-14(2)19-7-6-10-27-19)23-13-16(24)15-8-9-17(25-3)18(11-15)26-4;/h6-11,14,16,24H,5,12-13H2,1-4H3,(H2,21,22,23);1H
InChIKeyXYCJJIKDQCRCLH-UHFFFAOYSA-N
XLogP3.78
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.45
LogP ≤ 53.78
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

1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-thiophen-2-ylpropyl)guanidine
CID 111986633
2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine
CID 111981369
2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111757302
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111999409
1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111545433
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111999696
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111998306
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111757268
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethylguanidine;hydroiodide
CID 111202371
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111331043
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491887
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine
CID 109494557

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111986622) is 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)c1cccs1)NCC(O)c1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is XYCJJIKDQCRCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S.HI/c1-5-21-20(22-12-14(2)19-7-6-10-27-19)23-13-16(24)15-8-9-17(25-3)18(11-15)26-4;/h6-11,14,16,24H,5,12-13H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 519.45 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111986622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).