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

C20H35IN4O2 — CID 111825925

IUPAC1-ethyl-3-(2-methoxyethyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(NC(C)c2ccccc2)CCOCC1)NCCOC.I
InChIInChI=1S/C20H34N4O2.HI/c1-4-21-19(22-12-15-25-3)23-16-20(10-13-26-14-11-20)24-17(2)18-8-6-5-7-9-18;/h5-9,17,24H,4,10-16H2,1-3H3,(H2,21,22,23);1H
InChIKeySWPACUFWJGBJHE-UHFFFAOYSA-N
MW490.43 g/mol
LogP2.71
Rot. Bonds9

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

1-ethyl-3-(2-methoxyethyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111825925) has the molecular formula C20H35IN4O2 and a molecular weight of 490.43 g/mol. Its IUPAC name is 1-ethyl-3-(2-methoxyethyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methoxyethyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
PubChem CID111825925
Molecular FormulaC20H35IN4O2
Molecular Weight490.43 g/mol
Exact Mass490.18
IUPAC Name1-ethyl-3-(2-methoxyethyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(NC(C)c2ccccc2)CCOCC1)NCCOC.I
InChIInChI=1S/C20H34N4O2.HI/c1-4-21-19(22-12-15-25-3)23-16-20(10-13-26-14-11-20)24-17(2)18-8-6-5-7-9-18;/h5-9,17,24H,4,10-16H2,1-3H3,(H2,21,22,23);1H
InChIKeySWPACUFWJGBJHE-UHFFFAOYSA-N
XLogP2.71
TPSA66.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxyphenyl)ethyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111830715
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111827993
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111827860
1-ethyl-3-(2-methoxyethyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110939501
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111829820
1-(3,3-diphenylpropyl)-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111233800
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111832191
1-ethyl-3-(2-methoxyethyl)-2-(3-methyl-2-phenylbutyl)guanidine;hydroiodide
CID 110942185
1-(2-methylprop-2-enyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111812851
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine;hydroiodide
CID 111979070
1-(3-butoxypropyl)-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111829358
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(4-methoxyoxan-4-yl)methyl]guanidine
CID 109407831

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methoxyethyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methoxyethyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide (CID 111825925) is 1-ethyl-3-(2-methoxyethyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methoxyethyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methoxyethyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1(NC(C)c2ccccc2)CCOCC1)NCCOC.I.
What is the InChIKey of 1-ethyl-3-(2-methoxyethyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is SWPACUFWJGBJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2.HI/c1-4-21-19(22-12-15-25-3)23-16-20(10-13-26-14-11-20)24-17(2)18-8-6-5-7-9-18;/h5-9,17,24H,4,10-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-(2-methoxyethyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methoxyethyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methoxyethyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111825925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).