2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C21H36N4O — CID 109384820

IUPAC2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCC(C)N(C)Cc1ccccc1)N(C)CC1CCOC1
InChIInChI=1S/C21H36N4O/c1-5-22-21(25(4)16-20-12-14-26-17-20)23-13-11-18(2)24(3)15-19-9-7-6-8-10-19/h6-10,18,20H,5,11-17H2,1-4H3,(H,22,23)
InChIKeyJQJMXQOZHTULIL-UHFFFAOYSA-N
MW360.55 g/mol
LogP2.83
Rot. Bonds9

About 2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109384820) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109384820
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCC(C)N(C)Cc1ccccc1)N(C)CC1CCOC1
InChIInChI=1S/C21H36N4O/c1-5-22-21(25(4)16-20-12-14-26-17-20)23-13-11-18(2)24(3)15-19-9-7-6-8-10-19/h6-10,18,20H,5,11-17H2,1-4H3,(H,22,23)
InChIKeyJQJMXQOZHTULIL-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
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

3-[3-[benzyl(methyl)amino]butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384470
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382760
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382759
2-(3-benzylsulfonylpropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383513
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109381993
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 109383405
3-ethyl-1-methyl-2-[4-(N-methylanilino)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384403
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381930
3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382158
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 109382020
3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382150
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109384820) is 2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CCC(C)N(C)Cc1ccccc1)N(C)CC1CCOC1.
What is the InChIKey of 2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is JQJMXQOZHTULIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-5-22-21(25(4)16-20-12-14-26-17-20)23-13-11-18(2)24(3)15-19-9-7-6-8-10-19/h6-10,18,20H,5,11-17H2,1-4H3,(H,22,23).
What are the key properties of 2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 360.55 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109384820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).