3-ethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C20H31N3O3 — CID 109385433

IUPAC3-ethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cc2c(cc1OC)CC(C)O2)N(C)CC1CCOC1
InChIInChI=1S/C20H31N3O3/c1-5-21-20(23(3)12-15-6-7-25-13-15)22-11-17-10-19-16(8-14(2)26-19)9-18(17)24-4/h9-10,14-15H,5-8,11-13H2,1-4H3,(H,21,22)
InChIKeyILAIACHTYKRXRI-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.45
Rot. Bonds6

About 3-ethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine

3-ethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109385433) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 3-ethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-ethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109385433
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name3-ethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cc2c(cc1OC)CC(C)O2)N(C)CC1CCOC1
InChIInChI=1S/C20H31N3O3/c1-5-21-20(23(3)12-15-6-7-25-13-15)22-11-17-10-19-16(8-14(2)26-19)9-18(17)24-4/h9-10,14-15H,5-8,11-13H2,1-4H3,(H,21,22)
InChIKeyILAIACHTYKRXRI-UHFFFAOYSA-N
XLogP2.45
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.45
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

2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384971
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109382907
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381930
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 109386106
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386378
3-ethyl-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386309
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 109384933
3-ethyl-1-methyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109384188
2-(2,3-dihydro-1H-inden-5-ylmethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381902
2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381910
2-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382124
1,1-diethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine
CID 75513863

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-ethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109385433) is 3-ethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-ethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-ethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\Cc1cc2c(cc1OC)CC(C)O2)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is ILAIACHTYKRXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-5-21-20(23(3)12-15-6-7-25-13-15)22-11-17-10-19-16(8-14(2)26-19)9-18(17)24-4/h9-10,14-15H,5-8,11-13H2,1-4H3,(H,21,22).
What are the key properties of 3-ethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
3-ethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 361.49 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109385433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).