1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C18H27IN4OS — CID 111582273

IUPAC1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)n1)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C18H26N4OS.HI/c1-5-19-17(20-12-14-8-6-10-16(22-14)23-4)21-13-18(2,3)15-9-7-11-24-15;/h6-11H,5,12-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyHPAJUUQOHUILHZ-UHFFFAOYSA-N
MW474.41 g/mol
LogP3.80
Rot. Bonds7

About 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111582273) has the molecular formula C18H27IN4OS and a molecular weight of 474.41 g/mol. Its IUPAC name is 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111582273
Molecular FormulaC18H27IN4OS
Molecular Weight474.41 g/mol
Exact Mass474.10
IUPAC Name1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)n1)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C18H26N4OS.HI/c1-5-19-17(20-12-14-8-6-10-16(22-14)23-4)21-13-18(2,3)15-9-7-11-24-15;/h6-11H,5,12-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyHPAJUUQOHUILHZ-UHFFFAOYSA-N
XLogP3.80
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 53.80
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-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581880
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582479
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111710756
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-prop-2-enylguanidine
CID 110980703
2-[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111581324
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109419113
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943648
1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111223374
tert-butyl N-[3-[[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111887417
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582442
1-butan-2-yl-3-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]guanidine
CID 110943978
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111986309

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111582273) is 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)n1)NCC(C)(C)c1cccs1.I.
What is the InChIKey of 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is HPAJUUQOHUILHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS.HI/c1-5-19-17(20-12-14-8-6-10-16(22-14)23-4)21-13-18(2,3)15-9-7-11-24-15;/h6-11H,5,12-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 474.41 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111582273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).