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

C18H27Cl3IN3O3 — CID 109464255

IUPAC1-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CO)CCOCC1)NCCOc1c(Cl)cc(Cl)cc1Cl.I
InChIInChI=1S/C18H26Cl3N3O3.HI/c1-2-22-17(24-11-18(12-25)3-6-26-7-4-18)23-5-8-27-16-14(20)9-13(19)10-15(16)21;/h9-10,25H,2-8,11-12H2,1H3,(H2,22,23,24);1H
InChIKeyLHDDZFLIWIXTST-UHFFFAOYSA-N
MW566.70 g/mol
LogP3.99
Rot. Bonds8

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

1-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide (PubChem CID 109464255) has the molecular formula C18H27Cl3IN3O3 and a molecular weight of 566.70 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
PubChem CID109464255
Molecular FormulaC18H27Cl3IN3O3
Molecular Weight566.70 g/mol
Exact Mass565.02
IUPAC Name1-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CO)CCOCC1)NCCOc1c(Cl)cc(Cl)cc1Cl.I
InChIInChI=1S/C18H26Cl3N3O3.HI/c1-2-22-17(24-11-18(12-25)3-6-26-7-4-18)23-5-8-27-16-14(20)9-13(19)10-15(16)21;/h9-10,25H,2-8,11-12H2,1H3,(H2,22,23,24);1H
InChIKeyLHDDZFLIWIXTST-UHFFFAOYSA-N
XLogP3.99
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 53.99
H-Bond Donors ≤ 53
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

2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111897188
N-[2-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]ethyl]acetamide
CID 109464268
3-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109464207
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464401
1-ethyl-2-(2-sulfamoylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
CID 109464372
N-cyclopropyl-2-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]acetamide
CID 109464460
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464373
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110973566
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464351
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111826353
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464403
1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111870736

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide (CID 109464255) is 1-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CC1(CO)CCOCC1)NCCOc1c(Cl)cc(Cl)cc1Cl.I.
What is the InChIKey of 1-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is LHDDZFLIWIXTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl3N3O3.HI/c1-2-22-17(24-11-18(12-25)3-6-26-7-4-18)23-5-8-27-16-14(20)9-13(19)10-15(16)21;/h9-10,25H,2-8,11-12H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?
1-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 566.70 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109464255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).