2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C17H29IN4OS — CID 111345484

IUPAC2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(OC2CCCC2)c1)NCCSC.I
InChIInChI=1S/C17H28N4OS.HI/c1-3-18-17(20-10-11-23-2)21-13-14-8-9-19-16(12-14)22-15-6-4-5-7-15;/h8-9,12,15H,3-7,10-11,13H2,1-2H3,(H2,18,20,21);1H
InChIKeyQMBTZDWAWDJTIW-UHFFFAOYSA-N
MW464.42 g/mol
LogP3.44
Rot. Bonds8

About 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111345484) has the molecular formula C17H29IN4OS and a molecular weight of 464.42 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111345484
Molecular FormulaC17H29IN4OS
Molecular Weight464.42 g/mol
Exact Mass464.11
IUPAC Name2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(OC2CCCC2)c1)NCCSC.I
InChIInChI=1S/C17H28N4OS.HI/c1-3-18-17(20-10-11-23-2)21-13-14-8-9-19-16(12-14)22-15-6-4-5-7-15;/h8-9,12,15H,3-7,10-11,13H2,1-2H3,(H2,18,20,21);1H
InChIKeyQMBTZDWAWDJTIW-UHFFFAOYSA-N
XLogP3.44
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 53.44
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-cyclohexyloxy-4-pyridinyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111896448
1-cyclopentyl-2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 110989668
2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896449
tert-butyl N-[2-[[N'-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885192
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406180
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110979675
1,3-diethyl-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine
CID 111179278
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348417
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111699395
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110937164
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409069
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237629

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111345484) is 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(OC2CCCC2)c1)NCCSC.I.
What is the InChIKey of 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is QMBTZDWAWDJTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS.HI/c1-3-18-17(20-10-11-23-2)21-13-14-8-9-19-16(12-14)22-15-6-4-5-7-15;/h8-9,12,15H,3-7,10-11,13H2,1-2H3,(H2,18,20,21);1H.
What are the key properties of 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 464.42 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111345484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).