2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine

C15H25N3O2 — CID 111023163

IUPAC2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
SMILESCCCC/N=C(\N)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H25N3O2/c1-4-5-9-17-15(16)18-10-8-12-6-7-13(19-2)14(11-12)20-3/h6-7,11H,4-5,8-10H2,1-3H3,(H3,16,17,18)
InChIKeyBDYVMOJQUDZKGJ-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.95
Rot. Bonds8

About 2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine

2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine (PubChem CID 111023163) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
PubChem CID111023163
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
SMILESCCCC/N=C(\N)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H25N3O2/c1-4-5-9-17-15(16)18-10-8-12-6-7-13(19-2)14(11-12)20-3/h6-7,11H,4-5,8-10H2,1-3H3,(H3,16,17,18)
InChIKeyBDYVMOJQUDZKGJ-UHFFFAOYSA-N
XLogP1.95
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.95
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

2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589993
2-butyl-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111800539
2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111059979
2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111816678
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine
CID 111036916
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111026113
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3-fluorophenyl)propyl]guanidine;hydroiodide
CID 111807113
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111023429
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059760
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111096328
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111029925
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111213781

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine (CID 111023163) is 2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine is CCCC/N=C(\N)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The InChIKey is BDYVMOJQUDZKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-4-5-9-17-15(16)18-10-8-12-6-7-13(19-2)14(11-12)20-3/h6-7,11H,4-5,8-10H2,1-3H3,(H3,16,17,18).
What are the key properties of 2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine has a molecular weight of 279.38 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111023163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).