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

C19H28IN3OS — CID 111941112

IUPAC1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCC(C)(C)c1ccc(OC)cc1.I
InChIInChI=1S/C19H27N3OS.HI/c1-5-20-18(21-12-15-10-11-24-13-15)22-14-19(2,3)16-6-8-17(23-4)9-7-16;/h6-11,13H,5,12,14H2,1-4H3,(H2,20,21,22);1H
InChIKeyOCXVVEBCMKCMLP-UHFFFAOYSA-N
MW473.42 g/mol
LogP4.41
Rot. Bonds7

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

1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111941112) has the molecular formula C19H28IN3OS and a molecular weight of 473.42 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111941112
Molecular FormulaC19H28IN3OS
Molecular Weight473.42 g/mol
Exact Mass473.10
IUPAC Name1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCC(C)(C)c1ccc(OC)cc1.I
InChIInChI=1S/C19H27N3OS.HI/c1-5-20-18(21-12-15-10-11-24-13-15)22-14-19(2,3)16-6-8-17(23-4)9-7-16;/h6-11,13H,5,12,14H2,1-4H3,(H2,20,21,22);1H
InChIKeyOCXVVEBCMKCMLP-UHFFFAOYSA-N
XLogP4.41
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 54.41
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-(2-methoxy-2-methylpropyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111607046
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111170478
4-[[[ethylamino-[[2-(4-methoxyphenyl)-2-methylpropyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875138
1-[2-(dimethylamino)-2-methylpropyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111938870
1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969157
1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941439
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581880
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111679093
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 110964445
1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952984
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939436

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111941112) is 1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NCC(C)(C)c1ccc(OC)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is OCXVVEBCMKCMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS.HI/c1-5-20-18(21-12-15-10-11-24-13-15)22-14-19(2,3)16-6-8-17(23-4)9-7-16;/h6-11,13H,5,12,14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 473.42 g/mol, XLogP of 4.41, 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)-2-methylpropyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111941112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).