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

C22H32IN3OS — CID 111619919

IUPAC1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)s1)NCC1CCCOC1c1ccc(C)cc1.I
InChIInChI=1S/C22H31N3OS.HI/c1-4-23-22(25-15-20-12-9-17(3)27-20)24-14-19-6-5-13-26-21(19)18-10-7-16(2)8-11-18;/h7-12,19,21H,4-6,13-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyXRMYRBCVZONYFQ-UHFFFAOYSA-N
MW513.49 g/mol
LogP5.21
Rot. Bonds6

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

1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111619919) has the molecular formula C22H32IN3OS and a molecular weight of 513.49 g/mol. Its IUPAC name is 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111619919
Molecular FormulaC22H32IN3OS
Molecular Weight513.49 g/mol
Exact Mass513.13
IUPAC Name1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)s1)NCC1CCCOC1c1ccc(C)cc1.I
InChIInChI=1S/C22H31N3OS.HI/c1-4-23-22(25-15-20-12-9-17(3)27-20)24-14-19-6-5-13-26-21(19)18-10-7-16(2)8-11-18;/h7-12,19,21H,4-6,13-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyXRMYRBCVZONYFQ-UHFFFAOYSA-N
XLogP5.21
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.49
LogP ≤ 55.21
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

1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111983571
N-ethyl-2-[[ethylamino-[[2-(4-methylphenyl)oxan-3-yl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111619883
4-[[[ethylamino-[[2-(4-methylphenyl)oxan-3-yl]methylamino]methylidene]amino]methyl]benzamide
CID 111619672
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620237
1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine
CID 111620282
1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111620522
1-ethyl-2-(furan-2-ylmethyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 110938907
1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940273
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585
N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111620047
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666269
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620327

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111619919) is 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)s1)NCC1CCCOC1c1ccc(C)cc1.I.
What is the InChIKey of 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is XRMYRBCVZONYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3OS.HI/c1-4-23-22(25-15-20-12-9-17(3)27-20)24-14-19-6-5-13-26-21(19)18-10-7-16(2)8-11-18;/h7-12,19,21H,4-6,13-15H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 513.49 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111619919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).