1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C20H27ClIN3OS — CID 111898000

IUPAC1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)s1)NCC1(c2cccc(Cl)c2)CCOCC1.I
InChIInChI=1S/C20H26ClN3OS.HI/c1-15-6-7-18(26-15)13-23-19(22-2)24-14-20(8-10-25-11-9-20)16-4-3-5-17(21)12-16;/h3-7,12H,8-11,13-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyGQVJBVIQPMDLSK-UHFFFAOYSA-N
MW519.88 g/mol
LogP4.74
Rot. Bonds5

About 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111898000) has the molecular formula C20H27ClIN3OS and a molecular weight of 519.88 g/mol. Its IUPAC name is 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111898000
Molecular FormulaC20H27ClIN3OS
Molecular Weight519.88 g/mol
Exact Mass519.06
IUPAC Name1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)s1)NCC1(c2cccc(Cl)c2)CCOCC1.I
InChIInChI=1S/C20H26ClN3OS.HI/c1-15-6-7-18(26-15)13-23-19(22-2)24-14-20(8-10-25-11-9-20)16-4-3-5-17(21)12-16;/h3-7,12H,8-11,13-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyGQVJBVIQPMDLSK-UHFFFAOYSA-N
XLogP4.74
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.88
LogP ≤ 54.74
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'}

Analyze 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111233287
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111081178
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111956893
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004794
tert-butyl N-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884190
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111640392
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111444506
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111358138
1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111693144
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194364
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111640054
1-[(3-chlorophenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111176891

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111898000) is 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(C)s1)NCC1(c2cccc(Cl)c2)CCOCC1.I.
What is the InChIKey of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is GQVJBVIQPMDLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3OS.HI/c1-15-6-7-18(26-15)13-23-19(22-2)24-14-20(8-10-25-11-9-20)16-4-3-5-17(21)12-16;/h3-7,12H,8-11,13-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 519.88 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111898000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).