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

C22H39IN4O2 — CID 111619977

IUPAC1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1c1ccc(C)cc1)NCCN(C)CCOC.I
InChIInChI=1S/C22H38N4O2.HI/c1-5-23-22(24-12-13-26(3)14-16-27-4)25-17-20-7-6-15-28-21(20)19-10-8-18(2)9-11-19;/h8-11,20-21H,5-7,12-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyLRDXKEXQNWENOD-UHFFFAOYSA-N
MW518.48 g/mol
LogP3.21
Rot. Bonds10

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

1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111619977) has the molecular formula C22H39IN4O2 and a molecular weight of 518.48 g/mol. Its IUPAC name is 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
PubChem CID111619977
Molecular FormulaC22H39IN4O2
Molecular Weight518.48 g/mol
Exact Mass518.21
IUPAC Name1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1c1ccc(C)cc1)NCCN(C)CCOC.I
InChIInChI=1S/C22H38N4O2.HI/c1-5-23-22(24-12-13-26(3)14-16-27-4)25-17-20-7-6-15-28-21(20)19-10-8-18(2)9-11-19;/h8-11,20-21H,5-7,12-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyLRDXKEXQNWENOD-UHFFFAOYSA-N
XLogP3.21
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 53.21
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

1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619978
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111651998
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620469
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111619611
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619988
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619452
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111623442
N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111620047
methyl 6-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]hexanoate
CID 111620384
1-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109403940
3-ethyl-1,1-dimethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620530
1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111149793

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide (CID 111619977) is 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCOC1c1ccc(C)cc1)NCCN(C)CCOC.I.
What is the InChIKey of 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is LRDXKEXQNWENOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2.HI/c1-5-23-22(24-12-13-26(3)14-16-27-4)25-17-20-7-6-15-28-21(20)19-10-8-18(2)9-11-19;/h8-11,20-21H,5-7,12-17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 518.48 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111619977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).