1-butyl-3-[(2-ethoxyphenyl)methyl]-1,2-dimethylguanidine

C16H27N3O — CID 111158025

IUPAC1-butyl-3-[(2-ethoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESCCCCN(C)/C(=N\C)NCc1ccccc1OCC
InChIInChI=1S/C16H27N3O/c1-5-7-12-19(4)16(17-3)18-13-14-10-8-9-11-15(14)20-6-2/h8-11H,5-7,12-13H2,1-4H3,(H,17,18)
InChIKeyBAONGIKJVOQKPK-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.89
Rot. Bonds7

About 1-butyl-3-[(2-ethoxyphenyl)methyl]-1,2-dimethylguanidine

1-butyl-3-[(2-ethoxyphenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111158025) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-butyl-3-[(2-ethoxyphenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-butyl-3-[(2-ethoxyphenyl)methyl]-1,2-dimethylguanidine
PubChem CID111158025
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-butyl-3-[(2-ethoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESCCCCN(C)/C(=N\C)NCc1ccccc1OCC
InChIInChI=1S/C16H27N3O/c1-5-7-12-19(4)16(17-3)18-13-14-10-8-9-11-15(14)20-6-2/h8-11H,5-7,12-13H2,1-4H3,(H,17,18)
InChIKeyBAONGIKJVOQKPK-UHFFFAOYSA-N
XLogP2.89
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
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-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111158064
3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111157994
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128254
3-[(2-ethoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109454938
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002889
1-butyl-1,2-dimethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111159888
3-[(2-ethoxyphenyl)methyl]-1-(3-methoxypropyl)-1-methylurea
CID 86850576
1-butyl-3-[2-(2-chlorophenyl)ethyl]-1,2-dimethylguanidine
CID 111160008
1-[(2-ethoxyphenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111651229
3-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109425136
1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265189
3-[2-(2-ethoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424002

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(2-ethoxyphenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 1-butyl-3-[(2-ethoxyphenyl)methyl]-1,2-dimethylguanidine (CID 111158025) is 1-butyl-3-[(2-ethoxyphenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-butyl-3-[(2-ethoxyphenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-butyl-3-[(2-ethoxyphenyl)methyl]-1,2-dimethylguanidine is CCCCN(C)/C(=N\C)NCc1ccccc1OCC.
What is the InChIKey of 1-butyl-3-[(2-ethoxyphenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is BAONGIKJVOQKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-5-7-12-19(4)16(17-3)18-13-14-10-8-9-11-15(14)20-6-2/h8-11H,5-7,12-13H2,1-4H3,(H,17,18).
What are the key properties of 1-butyl-3-[(2-ethoxyphenyl)methyl]-1,2-dimethylguanidine?
1-butyl-3-[(2-ethoxyphenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 277.41 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(2-ethoxyphenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111158025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).