1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

C17H25ClIN5O — CID 111308505

IUPAC1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(C)c1)N(C)CCOc1ccc(Cl)cc1.I
InChIInChI=1S/C17H24ClN5O.HI/c1-4-19-17(20-11-14-12-21-23(3)13-14)22(2)9-10-24-16-7-5-15(18)6-8-16;/h5-8,12-13H,4,9-11H2,1-3H3,(H,19,20);1H
InChIKeyBDSINPXWJVBRHE-UHFFFAOYSA-N
MW477.78 g/mol
LogP3.17
Rot. Bonds7

About 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111308505) has the molecular formula C17H25ClIN5O and a molecular weight of 477.78 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111308505
Molecular FormulaC17H25ClIN5O
Molecular Weight477.78 g/mol
Exact Mass477.08
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(C)c1)N(C)CCOc1ccc(Cl)cc1.I
InChIInChI=1S/C17H24ClN5O.HI/c1-4-19-17(20-11-14-12-21-23(3)13-14)22(2)9-10-24-16-7-5-15(18)6-8-16;/h5-8,12-13H,4,9-11H2,1-3H3,(H,19,20);1H
InChIKeyBDSINPXWJVBRHE-UHFFFAOYSA-N
XLogP3.17
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.78
LogP ≤ 53.17
H-Bond Donors ≤ 51
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

1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111308606
1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111158855
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111308560
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515031
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111308196
1-[2-(4-chlorophenoxy)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111308251
3-[[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111308094
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine
CID 111308092
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methylguanidine
CID 111308448
1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274208
1-[2-(4-chlorophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine
CID 111308146
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111308485

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111308505) is 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnn(C)c1)N(C)CCOc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is BDSINPXWJVBRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5O.HI/c1-4-19-17(20-11-14-12-21-23(3)13-14)22(2)9-10-24-16-7-5-15(18)6-8-16;/h5-8,12-13H,4,9-11H2,1-3H3,(H,19,20);1H.
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 477.78 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111308505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).