2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C20H30IN3OS — CID 111704153

IUPAC2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1COCC)NCC(C)c1ccsc1.I
InChIInChI=1S/C20H29N3OS.HI/c1-4-21-20(22-12-16(3)19-10-11-25-15-19)23-13-17-8-6-7-9-18(17)14-24-5-2;/h6-11,15-16H,4-5,12-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyCIAQMTQUFFCEJC-UHFFFAOYSA-N
MW487.45 g/mol
LogP4.76
Rot. Bonds9

About 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111704153) has the molecular formula C20H30IN3OS and a molecular weight of 487.45 g/mol. Its IUPAC name is 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111704153
Molecular FormulaC20H30IN3OS
Molecular Weight487.45 g/mol
Exact Mass487.12
IUPAC Name2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1COCC)NCC(C)c1ccsc1.I
InChIInChI=1S/C20H29N3OS.HI/c1-4-21-20(22-12-16(3)19-10-11-25-15-19)23-13-17-8-6-7-9-18(17)14-24-5-2;/h6-11,15-16H,4-5,12-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyCIAQMTQUFFCEJC-UHFFFAOYSA-N
XLogP4.76
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 54.76
H-Bond Donors ≤ 52
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-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704837
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111990217
1-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704649
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
CID 111710778
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703249
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704892
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703527
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704063
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259040
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111990672
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931874

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111704153) is 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1COCC)NCC(C)c1ccsc1.I.
What is the InChIKey of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is CIAQMTQUFFCEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS.HI/c1-4-21-20(22-12-16(3)19-10-11-25-15-19)23-13-17-8-6-7-9-18(17)14-24-5-2;/h6-11,15-16H,4-5,12-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 487.45 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111704153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).