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

C24H33N3O3 — CID 109386309

IUPAC3-ethyl-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OCc2ccccc2)c(OC)c1)N(C)CC1CCOC1
InChIInChI=1S/C24H33N3O3/c1-4-25-24(27(2)16-21-12-13-29-17-21)26-15-20-10-11-22(23(14-20)28-3)30-18-19-8-6-5-7-9-19/h5-11,14,21H,4,12-13,15-18H2,1-3H3,(H,25,26)
InChIKeyASDMNKQOZMDOMM-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.71
Rot. Bonds9

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

3-ethyl-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109386309) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-ethyl-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-ethyl-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109386309
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name3-ethyl-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OCc2ccccc2)c(OC)c1)N(C)CC1CCOC1
InChIInChI=1S/C24H33N3O3/c1-4-25-24(27(2)16-21-12-13-29-17-21)26-15-20-10-11-22(23(14-20)28-3)30-18-19-8-6-5-7-9-19/h5-11,14,21H,4,12-13,15-18H2,1-3H3,(H,25,26)
InChIKeyASDMNKQOZMDOMM-UHFFFAOYSA-N
XLogP3.71
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
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

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109386374
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386378
3-ethyl-2-[(3-hydroxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383423
benzyl 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate
CID 109386839
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382118
3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109381824
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109382907
3-ethyl-1-methyl-2-[[4-(oxan-4-yloxymethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384793
3-ethyl-1-methyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109382102
2-(2,3-dihydro-1H-inden-5-ylmethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381902
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384971
3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386227

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-ethyl-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109386309) is 3-ethyl-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-ethyl-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-ethyl-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccc(OCc2ccccc2)c(OC)c1)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is ASDMNKQOZMDOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-4-25-24(27(2)16-21-12-13-29-17-21)26-15-20-10-11-22(23(14-20)28-3)30-18-19-8-6-5-7-9-19/h5-11,14,21H,4,12-13,15-18H2,1-3H3,(H,25,26).
What are the key properties of 3-ethyl-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
3-ethyl-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 411.55 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109386309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).