1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C21H25IN4OS — CID 111257694

IUPAC1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCc1ccccc1)NCc1cccs1.I
InChIInChI=1S/C21H24N4OS.HI/c1-2-22-21(25-15-19-11-7-13-27-19)24-14-18-10-6-12-23-20(18)26-16-17-8-4-3-5-9-17;/h3-13H,2,14-16H2,1H3,(H2,22,24,25);1H
InChIKeyNZEIYAPTZWKBBA-UHFFFAOYSA-N
MW508.43 g/mol
LogP4.60
Rot. Bonds8

About 1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111257694) has the molecular formula C21H25IN4OS and a molecular weight of 508.43 g/mol. Its IUPAC name is 1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111257694
Molecular FormulaC21H25IN4OS
Molecular Weight508.43 g/mol
Exact Mass508.08
IUPAC Name1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCc1ccccc1)NCc1cccs1.I
InChIInChI=1S/C21H24N4OS.HI/c1-2-22-21(25-15-19-11-7-13-27-19)24-14-18-10-6-12-23-20(18)26-16-17-8-4-3-5-9-17;/h3-13H,2,14-16H2,1H3,(H2,22,24,25);1H
InChIKeyNZEIYAPTZWKBBA-UHFFFAOYSA-N
XLogP4.60
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.43
LogP ≤ 54.60
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-methylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111179842
1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940929
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-prop-2-ynylguanidine
CID 111848573
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617142
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111215544
1-tert-butyl-3-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 110964245
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617143
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111635763
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259040
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 109417046
2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350683
N-[2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928178

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111257694) is 1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1OCc1ccccc1)NCc1cccs1.I.
What is the InChIKey of 1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is NZEIYAPTZWKBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS.HI/c1-2-22-21(25-15-19-11-7-13-27-19)24-14-18-10-6-12-23-20(18)26-16-17-8-4-3-5-9-17;/h3-13H,2,14-16H2,1H3,(H2,22,24,25);1H.
What are the key properties of 1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 508.43 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111257694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).