2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C16H22ClIN4OS — CID 109419607

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCC(C)(O)c1cccs1.I
InChIInChI=1S/C16H21ClN4OS.HI/c1-3-18-15(20-10-12-6-7-14(17)19-9-12)21-11-16(2,22)13-5-4-8-23-13;/h4-9,22H,3,10-11H2,1-2H3,(H2,18,20,21);1H
InChIKeyJIMRQEIRTACITH-UHFFFAOYSA-N
MW480.80 g/mol
LogP3.38
Rot. Bonds6

About 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 109419607) has the molecular formula C16H22ClIN4OS and a molecular weight of 480.80 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID109419607
Molecular FormulaC16H22ClIN4OS
Molecular Weight480.80 g/mol
Exact Mass480.02
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCC(C)(O)c1cccs1.I
InChIInChI=1S/C16H21ClN4OS.HI/c1-3-18-15(20-10-12-6-7-14(17)19-9-12)21-11-16(2,22)13-5-4-8-23-13;/h4-9,22H,3,10-11H2,1-2H3,(H2,18,20,21);1H
InChIKeyJIMRQEIRTACITH-UHFFFAOYSA-N
XLogP3.38
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.80
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419992
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419293
2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420257
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109419113
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420635
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 109420165
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 109420340
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide
CID 109419205
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 109420515
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656374
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419375
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418882

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 109419607) is 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cl)nc1)NCC(C)(O)c1cccs1.I.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is JIMRQEIRTACITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4OS.HI/c1-3-18-15(20-10-12-6-7-14(17)19-9-12)21-11-16(2,22)13-5-4-8-23-13;/h4-9,22H,3,10-11H2,1-2H3,(H2,18,20,21);1H.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 480.80 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109419607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).