2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C19H24Cl2IN3OS — CID 111081389

IUPAC2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1(c2ccc(Cl)cc2Cl)CCOCC1)NCCc1cccs1
InChIInChI=1S/C19H23Cl2N3OS.HI/c20-14-3-4-16(17(21)12-14)19(6-9-25-10-7-19)13-24-18(22)23-8-5-15-2-1-11-26-15;/h1-4,11-12H,5-10,13H2,(H3,22,23,24);1H
InChIKeyXYFUTGRTXFNGJX-UHFFFAOYSA-N
MW540.30 g/mol
LogP4.87
Rot. Bonds6

About 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111081389) has the molecular formula C19H24Cl2IN3OS and a molecular weight of 540.30 g/mol. Its IUPAC name is 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111081389
Molecular FormulaC19H24Cl2IN3OS
Molecular Weight540.30 g/mol
Exact Mass539.01
IUPAC Name2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1(c2ccc(Cl)cc2Cl)CCOCC1)NCCc1cccs1
InChIInChI=1S/C19H23Cl2N3OS.HI/c20-14-3-4-16(17(21)12-14)19(6-9-25-10-7-19)13-24-18(22)23-8-5-15-2-1-11-26-15;/h1-4,11-12H,5-10,13H2,(H3,22,23,24);1H
InChIKeyXYFUTGRTXFNGJX-UHFFFAOYSA-N
XLogP4.87
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.30
LogP ≤ 54.87
H-Bond Donors ≤ 52
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-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111081390
2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111080955
1-(cyclobutylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111081399
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111081118
N'-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111081407
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 111464779
2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 122081892
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111897188
1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111870736
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111059321
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850052
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472243

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111081389) is 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is I.N/C(=N\CC1(c2ccc(Cl)cc2Cl)CCOCC1)NCCc1cccs1.
What is the InChIKey of 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is XYFUTGRTXFNGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N3OS.HI/c20-14-3-4-16(17(21)12-14)19(6-9-25-10-7-19)13-24-18(22)23-8-5-15-2-1-11-26-15;/h1-4,11-12H,5-10,13H2,(H3,22,23,24);1H.
What are the key properties of 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 540.30 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111081389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).