2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine

C16H27N3O2 — CID 111821799

IUPAC2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine
SMILESCCCCOCCOCC/N=C(\N)Nc1cccc(C)c1
InChIInChI=1S/C16H27N3O2/c1-3-4-9-20-11-12-21-10-8-18-16(17)19-15-7-5-6-14(2)13-15/h5-7,13H,3-4,8-12H2,1-2H3,(H3,17,18,19)
InChIKeyZQFKOODMNVBKTB-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.55
Rot. Bonds10

About 2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine

2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine (PubChem CID 111821799) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine
PubChem CID111821799
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine
SMILESCCCCOCCOCC/N=C(\N)Nc1cccc(C)c1
InChIInChI=1S/C16H27N3O2/c1-3-4-9-20-11-12-21-10-8-18-16(17)19-15-7-5-6-14(2)13-15/h5-7,13H,3-4,8-12H2,1-2H3,(H3,17,18,19)
InChIKeyZQFKOODMNVBKTB-UHFFFAOYSA-N
XLogP2.55
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.55
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'}

Analyze 2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111821840
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
2-hexyl-1-(3-methylphenyl)guanidine
CID 111023793
1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057658
2-[2-(2-butoxyethoxy)ethyl]-1-(2,6-diethylphenyl)guanidine
CID 111821789
2-[2-(2-butoxyethoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111821812
2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075022
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111075012
2-[2-[butyl(methyl)amino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111802291
1-(3-ethylphenyl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111069292
2-[2-(2-butoxyethoxy)ethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111821820

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine?
The IUPAC name of 2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine (CID 111821799) is 2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine?
The canonical SMILES for 2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine is CCCCOCCOCC/N=C(\N)Nc1cccc(C)c1.
What is the InChIKey of 2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine?
The InChIKey is ZQFKOODMNVBKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-3-4-9-20-11-12-21-10-8-18-16(17)19-15-7-5-6-14(2)13-15/h5-7,13H,3-4,8-12H2,1-2H3,(H3,17,18,19).
What are the key properties of 2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine?
2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine has a molecular weight of 293.41 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine is sourced from PubChem (CID 111821799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).