2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C21H36N4O — CID 109381910

IUPAC2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1CN(CC)CC)N(C)CC1CCOC1
InChIInChI=1S/C21H36N4O/c1-5-22-21(24(4)15-18-12-13-26-17-18)23-14-19-10-8-9-11-20(19)16-25(6-2)7-3/h8-11,18H,5-7,12-17H2,1-4H3,(H,22,23)
InChIKeyBEYFGAFSVMXWMH-UHFFFAOYSA-N
MW360.55 g/mol
LogP2.96
Rot. Bonds9

About 2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109381910) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109381910
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1CN(CC)CC)N(C)CC1CCOC1
InChIInChI=1S/C21H36N4O/c1-5-22-21(24(4)15-18-12-13-26-17-18)23-14-19-10-8-9-11-20(19)16-25(6-2)7-3/h8-11,18H,5-7,12-17H2,1-4H3,(H,22,23)
InChIKeyBEYFGAFSVMXWMH-UHFFFAOYSA-N
XLogP2.96
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 52.96
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-[(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-(propoxymethyl)phenyl]methyl]guanidine
CID 109384933
3-ethyl-1-methyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109384188
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109386916
3-ethyl-1-methyl-2-[[2-(3-methylbutoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385039
2-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382124
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109382907
3-ethyl-2-[(3-hydroxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383423
3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382738
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109382782
3-ethyl-2-(1H-indol-2-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385708
3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide
CID 109385718

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109381910) is 2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccccc1CN(CC)CC)N(C)CC1CCOC1.
What is the InChIKey of 2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is BEYFGAFSVMXWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-5-22-21(24(4)15-18-12-13-26-17-18)23-14-19-10-8-9-11-20(19)16-25(6-2)7-3/h8-11,18H,5-7,12-17H2,1-4H3,(H,22,23).
What are the key properties of 2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 360.55 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109381910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).