2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C21H32IN3O3S — CID 111704892

IUPAC2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OCC)c(OC)c1)NCC(C)c1ccsc1.I
InChIInChI=1S/C21H31N3O3S.HI/c1-6-22-21(23-12-15(3)17-8-9-28-14-17)24-13-16-10-18(25-4)20(27-7-2)19(11-16)26-5;/h8-11,14-15H,6-7,12-13H2,1-5H3,(H2,22,23,24);1H
InChIKeyRORGDGAYBPPYDU-UHFFFAOYSA-N
MW533.48 g/mol
LogP4.64
Rot. Bonds10

About 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111704892) has the molecular formula C21H32IN3O3S and a molecular weight of 533.48 g/mol. Its IUPAC name is 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111704892
Molecular FormulaC21H32IN3O3S
Molecular Weight533.48 g/mol
Exact Mass533.12
IUPAC Name2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OCC)c(OC)c1)NCC(C)c1ccsc1.I
InChIInChI=1S/C21H31N3O3S.HI/c1-6-22-21(23-12-15(3)17-8-9-28-14-17)24-13-16-10-18(25-4)20(27-7-2)19(11-16)26-5;/h8-11,14-15H,6-7,12-13H2,1-5H3,(H2,22,23,24);1H
InChIKeyRORGDGAYBPPYDU-UHFFFAOYSA-N
XLogP4.64
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.48
LogP ≤ 54.64
H-Bond Donors ≤ 52
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

N-[5-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111704864
1-ethyl-3-(2-phenylpropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111343239
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111990217
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703249
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703527
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111659313
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704063
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine
CID 111001115
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704639
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704153
1-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704649
N-ethyl-3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111704127

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111704892) is 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OCC)c(OC)c1)NCC(C)c1ccsc1.I.
What is the InChIKey of 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is RORGDGAYBPPYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S.HI/c1-6-22-21(23-12-15(3)17-8-9-28-14-17)24-13-16-10-18(25-4)20(27-7-2)19(11-16)26-5;/h8-11,14-15H,6-7,12-13H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 533.48 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111704892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).