1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine

C25H37N3O4 — CID 111664632

IUPAC1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccc(C)o1)NCC1(c2ccc(OCC)cc2)CCOCC1
InChIInChI=1S/C25H37N3O4/c1-5-26-23(27-17-24(4,29)22-12-7-19(3)32-22)28-18-25(13-15-30-16-14-25)20-8-10-21(11-9-20)31-6-2/h7-12,29H,5-6,13-18H2,1-4H3,(H2,26,27,28)
InChIKeyHKUSQGSDWQYEJT-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.50
Rot. Bonds9

About 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine

1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine (PubChem CID 111664632) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
PubChem CID111664632
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Name1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccc(C)o1)NCC1(c2ccc(OCC)cc2)CCOCC1
InChIInChI=1S/C25H37N3O4/c1-5-26-23(27-17-24(4,29)22-12-7-19(3)32-22)28-18-25(13-15-30-16-14-25)20-8-10-21(11-9-20)31-6-2/h7-12,29H,5-6,13-18H2,1-4H3,(H2,26,27,28)
InChIKeyHKUSQGSDWQYEJT-UHFFFAOYSA-N
XLogP3.50
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664631
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111663340
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111232098
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524312
1-tert-butyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 110964384
1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419754
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111608400
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111664383
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(2-methoxyethyl)guanidine
CID 111663695
tert-butyl N-[2-[[N'-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885674
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111124129
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126521

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine?
The IUPAC name of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine (CID 111664632) is 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine.
What is the SMILES notation for 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine?
The canonical SMILES for 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine is CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCC1(c2ccc(OCC)cc2)CCOCC1.
What is the InChIKey of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine?
The InChIKey is HKUSQGSDWQYEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-5-26-23(27-17-24(4,29)22-12-7-19(3)32-22)28-18-25(13-15-30-16-14-25)20-8-10-21(11-9-20)31-6-2/h7-12,29H,5-6,13-18H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine?
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine has a molecular weight of 443.59 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine is sourced from PubChem (CID 111664632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).