1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine

C26H38N4O2 — CID 111830715

IUPAC1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1(NC(C)c2ccccc2)CCOCC1)NCCc1ccccc1OC
InChIInChI=1S/C26H38N4O2/c1-4-27-25(28-17-14-23-12-8-9-13-24(23)31-3)29-20-26(15-18-32-19-16-26)30-21(2)22-10-6-5-7-11-22/h5-13,21,30H,4,14-20H2,1-3H3,(H2,27,28,29)
InChIKeyBMIYRHLITUQGPK-UHFFFAOYSA-N
MW438.62 g/mol
LogP3.69
Rot. Bonds10

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

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine (PubChem CID 111830715) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
PubChem CID111830715
Molecular FormulaC26H38N4O2
Molecular Weight438.62 g/mol
Exact Mass438.30
IUPAC Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1(NC(C)c2ccccc2)CCOCC1)NCCc1ccccc1OC
InChIInChI=1S/C26H38N4O2/c1-4-27-25(28-17-14-23-12-8-9-13-24(23)31-3)29-20-26(15-18-32-19-16-26)30-21(2)22-10-6-5-7-11-22/h5-13,21,30H,4,14-20H2,1-3H3,(H2,27,28,29)
InChIKeyBMIYRHLITUQGPK-UHFFFAOYSA-N
XLogP3.69
TPSA66.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111827993
1-ethyl-3-(2-methoxyethyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111825925
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111340914
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111785259
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111965714
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111340698
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111827860
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111829820
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972505
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111831250
1-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340391
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284849

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine (CID 111830715) is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine is CCN/C(=N\CC1(NC(C)c2ccccc2)CCOCC1)NCCc1ccccc1OC.
What is the InChIKey of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine?
The InChIKey is BMIYRHLITUQGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-4-27-25(28-17-14-23-12-8-9-13-24(23)31-3)29-20-26(15-18-32-19-16-26)30-21(2)22-10-6-5-7-11-22/h5-13,21,30H,4,14-20H2,1-3H3,(H2,27,28,29).
What are the key properties of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine?
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine has a molecular weight of 438.62 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111830715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).