2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine

C20H34N4O2 — CID 111099556

IUPAC2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/Cc1cccc(OCCN(C)C2CCOCC2)c1
InChIInChI=1S/C20H34N4O2/c1-16(2)14-22-20(21)23-15-17-5-4-6-19(13-17)26-12-9-24(3)18-7-10-25-11-8-18/h4-6,13,16,18H,7-12,14-15H2,1-3H3,(H3,21,22,23)
InChIKeyJZOMBDQEFXVGSQ-UHFFFAOYSA-N
MW362.52 g/mol
LogP2.24
Rot. Bonds9

About 2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine

2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine (PubChem CID 111099556) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine
PubChem CID111099556
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/Cc1cccc(OCCN(C)C2CCOCC2)c1
InChIInChI=1S/C20H34N4O2/c1-16(2)14-22-20(21)23-15-17-5-4-6-19(13-17)26-12-9-24(3)18-7-10-25-11-8-18/h4-6,13,16,18H,7-12,14-15H2,1-3H3,(H3,21,22,23)
InChIKeyJZOMBDQEFXVGSQ-UHFFFAOYSA-N
XLogP2.24
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.24
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-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111047882
2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111099575
1-ethyl-3-(5-methylhexan-2-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111203272
N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111099549
1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111099589
1-tert-butyl-3-ethyl-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 110966697
1-ethyl-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-pentylguanidine
CID 111130334
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111876667
2-amino-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]acetamide
CID 119875630
2-methyl-1-(6-methylheptan-2-yl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111173501
2-methyl-1-(5-methylhexyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111579653
N-ethyl-N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984863

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine?
The IUPAC name of 2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine (CID 111099556) is 2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine?
The canonical SMILES for 2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine is CC(C)CN/C(N)=N/Cc1cccc(OCCN(C)C2CCOCC2)c1.
What is the InChIKey of 2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine?
The InChIKey is JZOMBDQEFXVGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-16(2)14-22-20(21)23-15-17-5-4-6-19(13-17)26-12-9-24(3)18-7-10-25-11-8-18/h4-6,13,16,18H,7-12,14-15H2,1-3H3,(H3,21,22,23).
What are the key properties of 2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine?
2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine has a molecular weight of 362.52 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine is sourced from PubChem (CID 111099556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).