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

C17H22ClFIN3OS — CID 109419293

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(Cl)c1)NCC(C)(O)c1cccs1.I
InChIInChI=1S/C17H21ClFN3OS.HI/c1-3-20-16(21-10-12-6-7-14(19)13(18)9-12)22-11-17(2,23)15-5-4-8-24-15;/h4-9,23H,3,10-11H2,1-2H3,(H2,20,21,22);1H
InChIKeyYWLZWMPOTQXWQA-UHFFFAOYSA-N
MW497.81 g/mol
LogP4.12
Rot. Bonds6

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

2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 109419293) has the molecular formula C17H22ClFIN3OS and a molecular weight of 497.81 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID109419293
Molecular FormulaC17H22ClFIN3OS
Molecular Weight497.81 g/mol
Exact Mass497.02
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(Cl)c1)NCC(C)(O)c1cccs1.I
InChIInChI=1S/C17H21ClFN3OS.HI/c1-3-20-16(21-10-12-6-7-14(19)13(18)9-12)22-11-17(2,23)15-5-4-8-24-15;/h4-9,23H,3,10-11H2,1-2H3,(H2,20,21,22);1H
InChIKeyYWLZWMPOTQXWQA-UHFFFAOYSA-N
XLogP4.12
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.81
LogP ≤ 54.12
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

2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419607
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-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109419113
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 109420165
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419375
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419752
N-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 109420345
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420030
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-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
CID 109419716
N-[5-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 109420161
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide
CID 109419205

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 109419293) is 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)c(Cl)c1)NCC(C)(O)c1cccs1.I.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is YWLZWMPOTQXWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3OS.HI/c1-3-20-16(21-10-12-6-7-14(19)13(18)9-12)22-11-17(2,23)15-5-4-8-24-15;/h4-9,23H,3,10-11H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 497.81 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109419293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).