2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide

C24H34IN3O3 — CID 111878298

IUPAC2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCC1CCCOC1c1ccccc1.I
InChIInChI=1S/C24H33N3O3.HI/c1-4-25-24(26-16-19-12-13-21(28-2)15-22(19)29-3)27-17-20-11-8-14-30-23(20)18-9-6-5-7-10-18;/h5-7,9-10,12-13,15,20,23H,4,8,11,14,16-17H2,1-3H3,(H2,25,26,27);1H
InChIKeyJYVCNPGLOHKYTH-UHFFFAOYSA-N
MW539.46 g/mol
LogP4.54
Rot. Bonds8

About 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide

2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111878298) has the molecular formula C24H34IN3O3 and a molecular weight of 539.46 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111878298
Molecular FormulaC24H34IN3O3
Molecular Weight539.46 g/mol
Exact Mass539.16
IUPAC Name2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCC1CCCOC1c1ccccc1.I
InChIInChI=1S/C24H33N3O3.HI/c1-4-25-24(26-16-19-12-13-21(28-2)15-22(19)29-3)27-17-20-11-8-14-30-23(20)18-9-6-5-7-10-18;/h5-7,9-10,12-13,15,20,23H,4,8,11,14,16-17H2,1-3H3,(H2,25,26,27);1H
InChIKeyJYVCNPGLOHKYTH-UHFFFAOYSA-N
XLogP4.54
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620805
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111558308
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111619887
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
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620885
2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620804
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620802
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111663622
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111792200
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111880141
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620237

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (CID 111878298) is 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1OC)NCC1CCCOC1c1ccccc1.I.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is JYVCNPGLOHKYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3.HI/c1-4-25-24(26-16-19-12-13-21(28-2)15-22(19)29-3)27-17-20-11-8-14-30-23(20)18-9-6-5-7-10-18;/h5-7,9-10,12-13,15,20,23H,4,8,11,14,16-17H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111878298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).