3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C18H29N3O2 — CID 109382158

IUPAC3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCc1ccc(OC)cc1)N(C)CC1CCOC1
InChIInChI=1S/C18H29N3O2/c1-4-19-18(21(2)13-16-10-12-23-14-16)20-11-9-15-5-7-17(22-3)8-6-15/h5-8,16H,4,9-14H2,1-3H3,(H,19,20)
InChIKeyZSCMHVFTEPTUFC-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.17
Rot. Bonds7

About 3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine

3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109382158) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109382158
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCc1ccc(OC)cc1)N(C)CC1CCOC1
InChIInChI=1S/C18H29N3O2/c1-4-19-18(21(2)13-16-10-12-23-14-16)20-11-9-15-5-7-17(22-3)8-6-15/h5-8,16H,4,9-14H2,1-3H3,(H,19,20)
InChIKeyZSCMHVFTEPTUFC-UHFFFAOYSA-N
XLogP2.17
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.17
H-Bond Donors ≤ 51
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-[2-(4-cyclopentyloxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382802
2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386388
3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386840
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 109382020
3-ethyl-2-[2-(4-methoxyphenoxy)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381772
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 109386106
3-ethyl-2-[3-(3-methoxyphenyl)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386843
3-ethyl-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386370
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382760
3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384380
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 109381896
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(3-propoxyphenyl)ethyl]guanidine
CID 109381718

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109382158) is 3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CCc1ccc(OC)cc1)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is ZSCMHVFTEPTUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-4-19-18(21(2)13-16-10-12-23-14-16)20-11-9-15-5-7-17(22-3)8-6-15/h5-8,16H,4,9-14H2,1-3H3,(H,19,20).
What are the key properties of 3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 319.45 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109382158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).