1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

C18H26IN3O2S — CID 111679093

IUPAC1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C18H25N3O2S.HI/c1-4-19-18(21-12-15-8-9-24-13-15)20-11-14(2)23-17-7-5-6-16(10-17)22-3;/h5-10,13-14H,4,11-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyWWYMBOIBXUOLGE-UHFFFAOYSA-N
MW475.40 g/mol
LogP3.90
Rot. Bonds8

About 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111679093) has the molecular formula C18H26IN3O2S and a molecular weight of 475.40 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111679093
Molecular FormulaC18H26IN3O2S
Molecular Weight475.40 g/mol
Exact Mass475.08
IUPAC Name1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C18H25N3O2S.HI/c1-4-19-18(21-12-15-8-9-24-13-15)20-11-14(2)23-17-7-5-6-16(10-17)22-3;/h5-10,13-14H,4,11-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyWWYMBOIBXUOLGE-UHFFFAOYSA-N
XLogP3.90
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 53.90
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-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111681078
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111679898
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111502225
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111502014
1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111346546
4-[[[ethylamino-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111679221
N-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111939497
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111679562
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 111180513
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111679037
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111170478
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111679038

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111679093) is 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NCC(C)Oc1cccc(OC)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is WWYMBOIBXUOLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S.HI/c1-4-19-18(21-12-15-8-9-24-13-15)20-11-14(2)23-17-7-5-6-16(10-17)22-3;/h5-10,13-14H,4,11-12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 475.40 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111679093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).