1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

C18H30N4O2 — CID 111138761

IUPAC1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccccc1OCCN(C)C)NCC1CCCO1
InChIInChI=1S/C18H30N4O2/c1-19-18(21-14-16-8-6-11-23-16)20-13-15-7-4-5-9-17(15)24-12-10-22(2)3/h4-5,7,9,16H,6,8,10-14H2,1-3H3,(H2,19,20,21)
InChIKeyUMDAKPGOKPCPAA-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.47
Rot. Bonds8

About 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111138761) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111138761
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccccc1OCCN(C)C)NCC1CCCO1
InChIInChI=1S/C18H30N4O2/c1-19-18(21-14-16-8-6-11-23-16)20-13-15-7-4-5-9-17(15)24-12-10-22(2)3/h4-5,7,9,16H,6,8,10-14H2,1-3H3,(H2,19,20,21)
InChIKeyUMDAKPGOKPCPAA-UHFFFAOYSA-N
XLogP1.47
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.47
H-Bond Donors ≤ 52
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-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138850
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138447
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111270218
1-cyclohexyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine
CID 110957364
1-(2-cycloheptyloxyethyl)-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111575430
2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111139520
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320230
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339829
2-methyl-1-(naphthalen-1-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138548
2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]guanidine
CID 111560771
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320229
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126028

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (CID 111138761) is 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is C/N=C(/NCc1ccccc1OCCN(C)C)NCC1CCCO1.
What is the InChIKey of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is UMDAKPGOKPCPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-19-18(21-14-16-8-6-11-23-16)20-13-15-7-4-5-9-17(15)24-12-10-22(2)3/h4-5,7,9,16H,6,8,10-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 334.46 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111138761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).