1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

C17H27N3O2 — CID 111137981

IUPAC1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCCc1cc(C)ccc1OC)NCC1CCCO1
InChIInChI=1S/C17H27N3O2/c1-13-6-7-16(21-3)14(11-13)8-9-19-17(18-2)20-12-15-5-4-10-22-15/h6-7,11,15H,4-5,8-10,12H2,1-3H3,(H2,18,19,20)
InChIKeyCGUOZXCKSHTKJA-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.89
Rot. Bonds6

About 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111137981) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111137981
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCCc1cc(C)ccc1OC)NCC1CCCO1
InChIInChI=1S/C17H27N3O2/c1-13-6-7-16(21-3)14(11-13)8-9-19-17(18-2)20-12-15-5-4-10-22-15/h6-7,11,15H,4-5,8-10,12H2,1-3H3,(H2,18,19,20)
InChIKeyCGUOZXCKSHTKJA-UHFFFAOYSA-N
XLogP1.89
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.89
H-Bond Donors ≤ 52
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

1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111965491
1-(3-cyclopropylpropyl)-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
CID 111797456
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138447
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111139027
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111785223
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620386
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620385
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111125264
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111831844
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644408
1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111780840
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137002

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (CID 111137981) is 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is C/N=C(/NCCc1cc(C)ccc1OC)NCC1CCCO1.
What is the InChIKey of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is CGUOZXCKSHTKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-13-6-7-16(21-3)14(11-13)8-9-19-17(18-2)20-12-15-5-4-10-22-15/h6-7,11,15H,4-5,8-10,12H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 305.42 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111137981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).