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

C25H38IN3O4 — CID 111664631

IUPAC1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccc(C)o1)NCC1(c2ccc(OCC)cc2)CCOCC1.I
InChIInChI=1S/C25H37N3O4.HI/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);1H
InChIKeyOISHIKNRWXHKLO-UHFFFAOYSA-N
MW571.50 g/mol
LogP4.12
Rot. Bonds9

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

1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111664631) has the molecular formula C25H38IN3O4 and a molecular weight of 571.50 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;hydroiodide.

Molecular Properties

Compound Name1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
PubChem CID111664631
Molecular FormulaC25H38IN3O4
Molecular Weight571.50 g/mol
Exact Mass571.19
IUPAC Name1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccc(C)o1)NCC1(c2ccc(OCC)cc2)CCOCC1.I
InChIInChI=1S/C25H37N3O4.HI/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);1H
InChIKeyOISHIKNRWXHKLO-UHFFFAOYSA-N
XLogP4.12
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.50
LogP ≤ 54.12
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'}, {'alert_name': 'iodine', '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
CID 111664632
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-tert-butyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 110964384
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524312
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111608400
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126521
tert-butyl N-[2-[[N'-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885674
1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419754
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111124128
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

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;hydroiodide?
The IUPAC name of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide (CID 111664631) is 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide.
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;hydroiodide?
The canonical SMILES for 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCC1(c2ccc(OCC)cc2)CCOCC1.I.
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;hydroiodide?
The InChIKey is OISHIKNRWXHKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4.HI/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);1H.
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;hydroiodide?
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 571.50 g/mol, XLogP of 4.12, 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;hydroiodide is sourced from PubChem (CID 111664631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).