2-butyl-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide

C14H24IN3O2 — CID 111800539

IUPAC2-butyl-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCCC/N=C(\N)NCCc1ccc(O)c(OC)c1.I
InChIInChI=1S/C14H23N3O2.HI/c1-3-4-8-16-14(15)17-9-7-11-5-6-12(18)13(10-11)19-2;/h5-6,10,18H,3-4,7-9H2,1-2H3,(H3,15,16,17);1H
InChIKeyBFFUWNQTYPBYEV-UHFFFAOYSA-N
MW393.27 g/mol
LogP2.27
Rot. Bonds7

About 2-butyl-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide

2-butyl-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111800539) has the molecular formula C14H24IN3O2 and a molecular weight of 393.27 g/mol. Its IUPAC name is 2-butyl-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-butyl-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111800539
Molecular FormulaC14H24IN3O2
Molecular Weight393.27 g/mol
Exact Mass393.09
IUPAC Name2-butyl-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCCC/N=C(\N)NCCc1ccc(O)c(OC)c1.I
InChIInChI=1S/C14H23N3O2.HI/c1-3-4-8-16-14(15)17-9-7-11-5-6-12(18)13(10-11)19-2;/h5-6,10,18H,3-4,7-9H2,1-2H3,(H3,15,16,17);1H
InChIKeyBFFUWNQTYPBYEV-UHFFFAOYSA-N
XLogP2.27
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 52.27
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589993
2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111059979
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
2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111816678
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111023429
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine
CID 111036916
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111042024
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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-butyl-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111800539) is 2-butyl-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-butyl-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-butyl-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide is CCCC/N=C(\N)NCCc1ccc(O)c(OC)c1.I.
What is the InChIKey of 2-butyl-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is BFFUWNQTYPBYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2.HI/c1-3-4-8-16-14(15)17-9-7-11-5-6-12(18)13(10-11)19-2;/h5-6,10,18H,3-4,7-9H2,1-2H3,(H3,15,16,17);1H.
What are the key properties of 2-butyl-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide?
2-butyl-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 393.27 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111800539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).