2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine

C13H17N3O2 — CID 119147803

IUPAC2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine
SMILESC#CCC/N=C(\N)Nc1cc(OC)ccc1OC
InChIInChI=1S/C13H17N3O2/c1-4-5-8-15-13(14)16-11-9-10(17-2)6-7-12(11)18-3/h1,6-7,9H,5,8H2,2-3H3,(H3,14,15,16)
InChIKeyANFHAISAPFQPSA-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.45
Rot. Bonds5

About 2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine

2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine (PubChem CID 119147803) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine
PubChem CID119147803
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine
SMILESC#CCC/N=C(\N)Nc1cc(OC)ccc1OC
InChIInChI=1S/C13H17N3O2/c1-4-5-8-15-13(14)16-11-9-10(17-2)6-7-12(11)18-3/h1,6-7,9H,5,8H2,2-3H3,(H3,14,15,16)
InChIKeyANFHAISAPFQPSA-UHFFFAOYSA-N
XLogP1.45
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.45
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-[3-(dimethylamino)propyl]guanidine
CID 111023903
2-[2-(diethylamino)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111022703
1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide
CID 111054914
2-[2-(4-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111032340
1-(2,5-dimethoxyphenyl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085764
1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine
CID 111023982
N-[2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111095002
1-(2,5-dimethoxyphenyl)-2-(2-naphthalen-2-ylethyl)guanidine
CID 111069802
1-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111027875
2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-ethylacetamide
CID 111032082
1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053856
2-[2-(3-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111071449

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine?
The IUPAC name of 2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine (CID 119147803) is 2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine is C#CCC/N=C(\N)Nc1cc(OC)ccc1OC.
What is the InChIKey of 2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine?
The InChIKey is ANFHAISAPFQPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-4-5-8-15-13(14)16-11-9-10(17-2)6-7-12(11)18-3/h1,6-7,9H,5,8H2,2-3H3,(H3,14,15,16).
What are the key properties of 2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine?
2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine has a molecular weight of 247.30 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine is sourced from PubChem (CID 119147803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).