3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]guanidine

C19H31N3O3 — CID 111419295

IUPAC3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]guanidine
SMILESCCN/C(=N\CC1(O)CCOCC1)N(C)CCOc1ccc(C)cc1
InChIInChI=1S/C19H31N3O3/c1-4-20-18(21-15-19(23)9-12-24-13-10-19)22(3)11-14-25-17-7-5-16(2)6-8-17/h5-8,23H,4,9-15H2,1-3H3,(H,20,21)
InChIKeyORZYNBJXZBSKEI-UHFFFAOYSA-N
MW349.47 g/mol
LogP1.81
Rot. Bonds7

About 3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]guanidine

3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]guanidine (PubChem CID 111419295) has the molecular formula C19H31N3O3 and a molecular weight of 349.47 g/mol. Its IUPAC name is 3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]guanidine
PubChem CID111419295
Molecular FormulaC19H31N3O3
Molecular Weight349.47 g/mol
Exact Mass349.24
IUPAC Name3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]guanidine
SMILESCCN/C(=N\CC1(O)CCOCC1)N(C)CCOc1ccc(C)cc1
InChIInChI=1S/C19H31N3O3/c1-4-20-18(21-15-19(23)9-12-24-13-10-19)22(3)11-14-25-17-7-5-16(2)6-8-17/h5-8,23H,4,9-15H2,1-3H3,(H,20,21)
InChIKeyORZYNBJXZBSKEI-UHFFFAOYSA-N
XLogP1.81
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 51.81
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

1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methylguanidine;hydroiodide
CID 111306354
3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274350
1-butyl-3-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylguanidine
CID 111159549
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276688
3-ethyl-1-methyl-2-(2-morpholin-4-ylpropyl)-1-(2-phenoxyethyl)guanidine
CID 111274215
3-ethyl-1-methyl-2-[(2-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine
CID 111273553
4-[[2-(4-aminophenoxy)ethyl-methylamino]methyl]oxan-4-ol
CID 114948475
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111308196
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide
CID 109393021
4-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]oxan-4-ol
CID 115746915
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-methylguanidine
CID 111308288
1-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111308429

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]guanidine?
The IUPAC name of 3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]guanidine (CID 111419295) is 3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]guanidine is CCN/C(=N\CC1(O)CCOCC1)N(C)CCOc1ccc(C)cc1.
What is the InChIKey of 3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]guanidine?
The InChIKey is ORZYNBJXZBSKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-4-20-18(21-15-19(23)9-12-24-13-10-19)22(3)11-14-25-17-7-5-16(2)6-8-17/h5-8,23H,4,9-15H2,1-3H3,(H,20,21).
What are the key properties of 3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]guanidine?
3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]guanidine has a molecular weight of 349.47 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111419295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).