2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine

C20H33N3O2 — CID 111124129

IUPAC2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine
SMILESCCN/C(=N\CC1(c2ccc(OCC)cc2)CCOCC1)NC(C)C
InChIInChI=1S/C20H33N3O2/c1-5-21-19(23-16(3)4)22-15-20(11-13-24-14-12-20)17-7-9-18(10-8-17)25-6-2/h7-10,16H,5-6,11-15H2,1-4H3,(H2,21,22,23)
InChIKeyVRGAZLLRWYJCCC-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.10
Rot. Bonds7

About 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine

2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine (PubChem CID 111124129) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine
PubChem CID111124129
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine
SMILESCCN/C(=N\CC1(c2ccc(OCC)cc2)CCOCC1)NC(C)C
InChIInChI=1S/C20H33N3O2/c1-5-21-19(23-16(3)4)22-15-20(11-13-24-14-12-20)17-7-9-18(10-8-17)25-6-2/h7-10,16H,5-6,11-15H2,1-4H3,(H2,21,22,23)
InChIKeyVRGAZLLRWYJCCC-UHFFFAOYSA-N
XLogP3.10
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111124128
1-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-propan-2-ylguanidine
CID 111126069
1-tert-butyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 110964384
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126521
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180749
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-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408913
1-cyclopentyl-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110989990
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126844
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645524
1-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180013
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111180485

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine?
The IUPAC name of 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine (CID 111124129) is 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine.
What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine?
The canonical SMILES for 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine is CCN/C(=N\CC1(c2ccc(OCC)cc2)CCOCC1)NC(C)C.
What is the InChIKey of 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine?
The InChIKey is VRGAZLLRWYJCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-5-21-19(23-16(3)4)22-15-20(11-13-24-14-12-20)17-7-9-18(10-8-17)25-6-2/h7-10,16H,5-6,11-15H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine?
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine has a molecular weight of 347.50 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111124129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).