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

C17H23ClIN3OS — CID 109420635

IUPAC2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCC(C)(O)c1cccs1.I
InChIInChI=1S/C17H22ClN3OS.HI/c1-3-19-16(20-11-13-7-4-5-8-14(13)18)21-12-17(2,22)15-9-6-10-23-15;/h4-10,22H,3,11-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyXQVUXPXZVCQIDH-UHFFFAOYSA-N
MW479.82 g/mol
LogP3.98
Rot. Bonds6

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

2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 109420635) has the molecular formula C17H23ClIN3OS and a molecular weight of 479.82 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID109420635
Molecular FormulaC17H23ClIN3OS
Molecular Weight479.82 g/mol
Exact Mass479.03
IUPAC Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCC(C)(O)c1cccs1.I
InChIInChI=1S/C17H22ClN3OS.HI/c1-3-19-16(20-11-13-7-4-5-8-14(13)18)21-12-17(2,22)15-9-6-10-23-15;/h4-10,22H,3,11-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyXQVUXPXZVCQIDH-UHFFFAOYSA-N
XLogP3.98
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.82
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 109419624
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 109420515
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420545
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419293
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine
CID 109420516
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420546
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419607
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420054
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419946
2-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419499

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 109420635) is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Cl)NCC(C)(O)c1cccs1.I.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is XQVUXPXZVCQIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3OS.HI/c1-3-19-16(20-11-13-7-4-5-8-14(13)18)21-12-17(2,22)15-9-6-10-23-15;/h4-10,22H,3,11-12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 479.82 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109420635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).