1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

C17H24IN3OS — CID 111170478

IUPAC1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C17H23N3OS.HI/c1-3-18-17(20-12-15-9-11-22-13-15)19-10-8-14-4-6-16(21-2)7-5-14;/h4-7,9,11,13H,3,8,10,12H2,1-2H3,(H2,18,19,20);1H
InChIKeyPKOUWTXUIPUAEP-UHFFFAOYSA-N
MW445.37 g/mol
LogP3.67
Rot. Bonds7

About 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111170478) has the molecular formula C17H24IN3OS and a molecular weight of 445.37 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111170478
Molecular FormulaC17H24IN3OS
Molecular Weight445.37 g/mol
Exact Mass445.07
IUPAC Name1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C17H23N3OS.HI/c1-3-18-17(20-12-15-9-11-22-13-15)19-10-8-14-4-6-16(21-2)7-5-14;/h4-7,9,11,13H,3,8,10,12H2,1-2H3,(H2,18,19,20);1H
InChIKeyPKOUWTXUIPUAEP-UHFFFAOYSA-N
XLogP3.67
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 53.67
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-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941439
1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111135395
2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941112
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]guanidine
CID 111183150
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111964268
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169821
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941351
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939436
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170036
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111171207

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111170478) is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NCCc1ccc(OC)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is PKOUWTXUIPUAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS.HI/c1-3-18-17(20-12-15-9-11-22-13-15)19-10-8-14-4-6-16(21-2)7-5-14;/h4-7,9,11,13H,3,8,10,12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 445.37 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111170478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).