2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C16H29IN4OS — CID 111344604

IUPAC2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCCCOc1ncccc1C/N=C(\NCC)NCCSC.I
InChIInChI=1S/C16H28N4OS.HI/c1-4-6-11-21-15-14(8-7-9-18-15)13-20-16(17-5-2)19-10-12-22-3;/h7-9H,4-6,10-13H2,1-3H3,(H2,17,19,20);1H
InChIKeyDXRVWQVBPRSCOJ-UHFFFAOYSA-N
MW452.41 g/mol
LogP3.30
Rot. Bonds10

About 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111344604) has the molecular formula C16H29IN4OS and a molecular weight of 452.41 g/mol. Its IUPAC name is 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111344604
Molecular FormulaC16H29IN4OS
Molecular Weight452.41 g/mol
Exact Mass452.11
IUPAC Name2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCCCOc1ncccc1C/N=C(\NCC)NCCSC.I
InChIInChI=1S/C16H28N4OS.HI/c1-4-6-11-21-15-14(8-7-9-18-15)13-20-16(17-5-2)19-10-12-22-3;/h7-9H,4-6,10-13H2,1-3H3,(H2,17,19,20);1H
InChIKeyDXRVWQVBPRSCOJ-UHFFFAOYSA-N
XLogP3.30
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110939813
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111850233
1-butyl-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111151098
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111628500
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111343653
1-(3-butoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111239339
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110937484
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939194
2-[[N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111383840
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111536194
2-[(2-butoxy-3-pyridinyl)methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431094
1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111124552

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111344604) is 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCCCOc1ncccc1C/N=C(\NCC)NCCSC.I.
What is the InChIKey of 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is DXRVWQVBPRSCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS.HI/c1-4-6-11-21-15-14(8-7-9-18-15)13-20-16(17-5-2)19-10-12-22-3;/h7-9H,4-6,10-13H2,1-3H3,(H2,17,19,20);1H.
What are the key properties of 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 452.41 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111344604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).