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

C16H27N3O — CID 110978581

IUPAC1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
SMILESC/N=C(/NCCc1ccccc1OC)NCCC(C)C
InChIInChI=1S/C16H27N3O/c1-13(2)9-11-18-16(17-3)19-12-10-14-7-5-6-8-15(14)20-4/h5-8,13H,9-12H2,1-4H3,(H2,17,18,19)
InChIKeyRAIOITBYWFLLPL-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.45
Rot. Bonds7

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

1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine (PubChem CID 110978581) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
PubChem CID110978581
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
SMILESC/N=C(/NCCc1ccccc1OC)NCCC(C)C
InChIInChI=1S/C16H27N3O/c1-13(2)9-11-18-16(17-3)19-12-10-14-7-5-6-8-15(14)20-4/h5-8,13H,9-12H2,1-4H3,(H2,17,18,19)
InChIKeyRAIOITBYWFLLPL-UHFFFAOYSA-N
XLogP2.45
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methoxyphenyl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111340453
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111339877
N-[2-(2-methoxyphenyl)ethyl]-N'-(3-methylbutyl)oxamide
CID 44996012
1-(2-methoxyethyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 110941548
1-[2-(2-fluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340223
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134970
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246813
2-methyl-1-(3-methylbutyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110977133
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340175
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111340829
1-[2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237884
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide
CID 111788526

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine?
The IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine (CID 110978581) is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine?
The canonical SMILES for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine is C/N=C(/NCCc1ccccc1OC)NCCC(C)C.
What is the InChIKey of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine?
The InChIKey is RAIOITBYWFLLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-13(2)9-11-18-16(17-3)19-12-10-14-7-5-6-8-15(14)20-4/h5-8,13H,9-12H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine?
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine is sourced from PubChem (CID 110978581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).