1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine

C18H29N3O3 — CID 111785223

IUPAC1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
SMILESC/N=C(\NCCOCC1CCCO1)NCCc1ccccc1OC
InChIInChI=1S/C18H29N3O3/c1-19-18(21-11-13-23-14-16-7-5-12-24-16)20-10-9-15-6-3-4-8-17(15)22-2/h3-4,6,8,16H,5,7,9-14H2,1-2H3,(H2,19,20,21)
InChIKeyPFHZCGYIXDWWDI-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.60
Rot. Bonds9

About 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine

1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine (PubChem CID 111785223) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
PubChem CID111785223
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
SMILESC/N=C(\NCCOCC1CCCO1)NCCc1ccccc1OC
InChIInChI=1S/C18H29N3O3/c1-19-18(21-11-13-23-14-16-7-5-12-24-16)20-10-9-15-6-3-4-8-17(15)22-2/h3-4,6,8,16H,5,7,9-14H2,1-2H3,(H2,19,20,21)
InChIKeyPFHZCGYIXDWWDI-UHFFFAOYSA-N
XLogP1.60
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111216136
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111340234
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409393
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644087
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111965857
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111566629
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138447
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111566628
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111588432
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111215622
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407981
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137981

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine?
The IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine (CID 111785223) is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine?
The canonical SMILES for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine is C/N=C(\NCCOCC1CCCO1)NCCc1ccccc1OC.
What is the InChIKey of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine?
The InChIKey is PFHZCGYIXDWWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-19-18(21-11-13-23-14-16-7-5-12-24-16)20-10-9-15-6-3-4-8-17(15)22-2/h3-4,6,8,16H,5,7,9-14H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine?
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine has a molecular weight of 335.45 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine is sourced from PubChem (CID 111785223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).