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

C18H28IN5OS — CID 109404224

IUPAC2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NCC(C)(O)c1ccsc1.I
InChIInChI=1S/C18H27N5OS.HI/c1-5-19-17(21-13-18(2,24)14-9-10-25-12-14)20-11-15-7-6-8-16(22-15)23(3)4;/h6-10,12,24H,5,11,13H2,1-4H3,(H2,19,20,21);1H
InChIKeyPFYICVMJFJBWEP-UHFFFAOYSA-N
MW489.43 g/mol
LogP2.79
Rot. Bonds7

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

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 109404224) has the molecular formula C18H28IN5OS and a molecular weight of 489.43 g/mol. Its IUPAC name is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID109404224
Molecular FormulaC18H28IN5OS
Molecular Weight489.43 g/mol
Exact Mass489.11
IUPAC Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NCC(C)(O)c1ccsc1.I
InChIInChI=1S/C18H27N5OS.HI/c1-5-19-17(21-13-18(2,24)14-9-10-25-12-14)20-11-15-7-6-8-16(22-15)23(3)4;/h6-10,12,24H,5,11,13H2,1-4H3,(H2,19,20,21);1H
InChIKeyPFYICVMJFJBWEP-UHFFFAOYSA-N
XLogP2.79
TPSA72.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.43
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,3-diethylguanidine
CID 86780962
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111653825
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111654151
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111654802
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 109406993
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 109404230
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111654045
1-butyl-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109401245
N-ethyl-3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111654361
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111655252
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 109402645
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 109402595

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 109404224) is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(N(C)C)n1)NCC(C)(O)c1ccsc1.I.
What is the InChIKey of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is PFYICVMJFJBWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5OS.HI/c1-5-19-17(21-13-18(2,24)14-9-10-25-12-14)20-11-15-7-6-8-16(22-15)23(3)4;/h6-10,12,24H,5,11,13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 489.43 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109404224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).