2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine

C15H25N3O — CID 111589993

IUPAC2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
SMILESCCCC/N=C(\N)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C15H25N3O/c1-4-5-9-17-15(16)18-10-8-13-7-6-12(2)14(11-13)19-3/h6-7,11H,4-5,8-10H2,1-3H3,(H3,16,17,18)
InChIKeyFKCNNGRBLXIANM-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.25
Rot. Bonds7

About 2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine

2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine (PubChem CID 111589993) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
PubChem CID111589993
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
SMILESCCCC/N=C(\N)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C15H25N3O/c1-4-5-9-17-15(16)18-10-8-13-7-6-12(2)14(11-13)19-3/h6-7,11H,4-5,8-10H2,1-3H3,(H3,16,17,18)
InChIKeyFKCNNGRBLXIANM-UHFFFAOYSA-N
XLogP2.25
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
2-butyl-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111800539
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111459315
2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111059979
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111813830
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
N-[3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111817744
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine
CID 111067916

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine?
The IUPAC name of 2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine (CID 111589993) is 2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine?
The canonical SMILES for 2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine is CCCC/N=C(\N)NCCc1ccc(C)c(OC)c1.
What is the InChIKey of 2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine?
The InChIKey is FKCNNGRBLXIANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-4-5-9-17-15(16)18-10-8-13-7-6-12(2)14(11-13)19-3/h6-7,11H,4-5,8-10H2,1-3H3,(H3,16,17,18).
What are the key properties of 2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine?
2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine has a molecular weight of 263.38 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine is sourced from PubChem (CID 111589993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).