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

C21H25IN4OS — CID 111966594

IUPAC1-ethyl-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCc1cc(-c2ccc(OC)cc2)cs1.I
InChIInChI=1S/C21H24N4OS.HI/c1-3-22-21(24-13-18-6-4-5-11-23-18)25-14-20-12-17(15-27-20)16-7-9-19(26-2)10-8-16;/h4-12,15H,3,13-14H2,1-2H3,(H2,22,24,25);1H
InChIKeyAIVOZPGNLYHJGJ-UHFFFAOYSA-N
MW508.43 g/mol
LogP4.69
Rot. Bonds7

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

1-ethyl-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111966594) has the molecular formula C21H25IN4OS and a molecular weight of 508.43 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID111966594
Molecular FormulaC21H25IN4OS
Molecular Weight508.43 g/mol
Exact Mass508.08
IUPAC Name1-ethyl-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCc1cc(-c2ccc(OC)cc2)cs1.I
InChIInChI=1S/C21H24N4OS.HI/c1-3-22-21(24-13-18-6-4-5-11-23-18)25-14-20-12-17(15-27-20)16-7-9-19(26-2)10-8-16;/h4-12,15H,3,13-14H2,1-2H3,(H2,22,24,25);1H
InChIKeyAIVOZPGNLYHJGJ-UHFFFAOYSA-N
XLogP4.69
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.43
LogP ≤ 54.69
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-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969435
1-ethyl-3-[2-(4-methoxyphenoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 111547547
1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969157
1-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111966660
N-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110968150
1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969621
1-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547376
1-ethyl-3-[3-(3-methoxyphenoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790373
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967561
1-cyclopropyl-3-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine;hydroiodide
CID 111966690
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110971307
1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969929

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 111966594) is 1-ethyl-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccn1)NCc1cc(-c2ccc(OC)cc2)cs1.I.
What is the InChIKey of 1-ethyl-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is AIVOZPGNLYHJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS.HI/c1-3-22-21(24-13-18-6-4-5-11-23-18)25-14-20-12-17(15-27-20)16-7-9-19(26-2)10-8-16;/h4-12,15H,3,13-14H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 1-ethyl-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 508.43 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111966594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).