1-butyl-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine

C15H25N3O2 — CID 111151408

IUPAC1-butyl-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1cccc(OC)c1OC
InChIInChI=1S/C15H25N3O2/c1-5-6-10-17-15(16-2)18-11-12-8-7-9-13(19-3)14(12)20-4/h7-9H,5-6,10-11H2,1-4H3,(H2,16,17,18)
InChIKeyWPTVVUVOQUBURJ-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.17
Rot. Bonds7

About 1-butyl-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine

1-butyl-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111151408) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-butyl-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
PubChem CID111151408
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-butyl-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1cccc(OC)c1OC
InChIInChI=1S/C15H25N3O2/c1-5-6-10-17-15(16-2)18-11-12-8-7-9-13(19-3)14(12)20-4/h7-9H,5-6,10-11H2,1-4H3,(H2,16,17,18)
InChIKeyWPTVVUVOQUBURJ-UHFFFAOYSA-N
XLogP2.17
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580167
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473170
1-[3-(cyclopropylmethoxy)propyl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111392788
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002923
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111891362
1-[(2,3-dimethoxyphenyl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247756
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126267
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971340
1-(cyclopropylmethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111869553
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111690846
1-[(2,3-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250201
1-(2-cycloheptyloxyethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111576071

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-butyl-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine (CID 111151408) is 1-butyl-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-butyl-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine is CCCCN/C(=N\C)NCc1cccc(OC)c1OC.
What is the InChIKey of 1-butyl-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is WPTVVUVOQUBURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-5-6-10-17-15(16-2)18-11-12-8-7-9-13(19-3)14(12)20-4/h7-9H,5-6,10-11H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-butyl-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine?
1-butyl-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 279.38 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111151408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).