2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C21H32IN5S — CID 111766514

IUPAC2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NCCc1cccs1.I
InChIInChI=1S/C21H31N5S.HI/c1-2-22-21(24-12-10-19-8-7-15-27-19)25-17-18-9-11-23-20(16-18)26-13-5-3-4-6-14-26;/h7-9,11,15-16H,2-6,10,12-14,17H2,1H3,(H2,22,24,25);1H
InChIKeyZALMYPZPEZMNKG-UHFFFAOYSA-N
MW513.49 g/mol
LogP4.44
Rot. Bonds7

About 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111766514) has the molecular formula C21H32IN5S and a molecular weight of 513.49 g/mol. Its IUPAC name is 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111766514
Molecular FormulaC21H32IN5S
Molecular Weight513.49 g/mol
Exact Mass513.14
IUPAC Name2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NCCc1cccs1.I
InChIInChI=1S/C21H31N5S.HI/c1-2-22-21(24-12-10-19-8-7-15-27-19)25-17-18-9-11-23-20(16-18)26-13-5-3-4-6-14-26;/h7-9,11,15-16H,2-6,10,12-14,17H2,1H3,(H2,22,24,25);1H
InChIKeyZALMYPZPEZMNKG-UHFFFAOYSA-N
XLogP4.44
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.49
LogP ≤ 54.44
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-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193075
1-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012878
1-ethyl-3-pentyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111128304
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111999629
1-ethyl-3-(2-methoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110942557
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111415651
1-tert-butyl-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110967147
1-ethyl-3-(3-methylbutyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110979307
N-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111998801
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111339679
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111563747
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111208838

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111766514) is 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NCCc1cccs1.I.
What is the InChIKey of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is ZALMYPZPEZMNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S.HI/c1-2-22-21(24-12-10-19-8-7-15-27-19)25-17-18-9-11-23-20(16-18)26-13-5-3-4-6-14-26;/h7-9,11,15-16H,2-6,10,12-14,17H2,1H3,(H2,22,24,25);1H.
What are the key properties of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 513.49 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111766514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).