2-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C20H31IN4OS — CID 109419499

IUPAC2-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1N(C)C)NCC(C)(O)c1cccs1.I
InChIInChI=1S/C20H30N4OS.HI/c1-6-21-19(23-14-20(3,25)18-8-7-11-26-18)22-13-16-10-9-15(2)12-17(16)24(4)5;/h7-12,25H,6,13-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyIRZOVMFMJHFHEE-UHFFFAOYSA-N
MW502.47 g/mol
LogP3.70
Rot. Bonds7

About 2-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

2-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 109419499) has the molecular formula C20H31IN4OS and a molecular weight of 502.47 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID109419499
Molecular FormulaC20H31IN4OS
Molecular Weight502.47 g/mol
Exact Mass502.13
IUPAC Name2-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1N(C)C)NCC(C)(O)c1cccs1.I
InChIInChI=1S/C20H30N4OS.HI/c1-6-21-19(23-14-20(3,25)18-8-7-11-26-18)22-13-16-10-9-15(2)12-17(16)24(4)5;/h7-12,25H,6,13-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyIRZOVMFMJHFHEE-UHFFFAOYSA-N
XLogP3.70
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 53.70
H-Bond Donors ≤ 53
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

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-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 109420515
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 109419316
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine
CID 109420516
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 109419624
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419752
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109419113
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420545
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420030
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419293
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418882
N-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 109420345

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 109419499) is 2-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1N(C)C)NCC(C)(O)c1cccs1.I.
What is the InChIKey of 2-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is IRZOVMFMJHFHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS.HI/c1-6-21-19(23-14-20(3,25)18-8-7-11-26-18)22-13-16-10-9-15(2)12-17(16)24(4)5;/h7-12,25H,6,13-14H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 2-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
2-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 502.47 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109419499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).