1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide

C16H21Cl3IN5O — CID 109464401

IUPAC1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(C)c1)NCCOc1c(Cl)cc(Cl)cc1Cl.I
InChIInChI=1S/C16H20Cl3N5O.HI/c1-3-20-16(22-8-11-9-23-24(2)10-11)21-4-5-25-15-13(18)6-12(17)7-14(15)19;/h6-7,9-10H,3-5,8H2,1-2H3,(H2,20,21,22);1H
InChIKeyWROIECZMZAKPQC-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.13
Rot. Bonds7

About 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide

1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide (PubChem CID 109464401) has the molecular formula C16H21Cl3IN5O and a molecular weight of 532.64 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
PubChem CID109464401
Molecular FormulaC16H21Cl3IN5O
Molecular Weight532.64 g/mol
Exact Mass530.99
IUPAC Name1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(C)c1)NCCOc1c(Cl)cc(Cl)cc1Cl.I
InChIInChI=1S/C16H20Cl3N5O.HI/c1-3-20-16(22-8-11-9-23-24(2)10-11)21-4-5-25-15-13(18)6-12(17)7-14(15)19;/h6-7,9-10H,3-5,8H2,1-2H3,(H2,20,21,22);1H
InChIKeyWROIECZMZAKPQC-UHFFFAOYSA-N
XLogP4.13
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464373
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111277541
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111228005
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111693755
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111372146
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111197152
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111131475
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111372147
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine
CID 111129039
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111392231
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111576333
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111980192

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide (CID 109464401) is 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnn(C)c1)NCCOc1c(Cl)cc(Cl)cc1Cl.I.
What is the InChIKey of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is WROIECZMZAKPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl3N5O.HI/c1-3-20-16(22-8-11-9-23-24(2)10-11)21-4-5-25-15-13(18)6-12(17)7-14(15)19;/h6-7,9-10H,3-5,8H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 532.64 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109464401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).