1-(2,6-diethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine

C20H33N3O2 — CID 111818460

IUPAC1-(2,6-diethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCc1cccc(CC)c1N/C(N)=N/CCCOCC1CCOCC1
InChIInChI=1S/C20H33N3O2/c1-3-17-7-5-8-18(4-2)19(17)23-20(21)22-11-6-12-25-15-16-9-13-24-14-10-16/h5,7-8,16H,3-4,6,9-15H2,1-2H3,(H3,21,22,23)
InChIKeyUVQFUZLDXZHBOE-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.37
Rot. Bonds9

About 1-(2,6-diethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine

1-(2,6-diethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111818460) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111818460
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name1-(2,6-diethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCc1cccc(CC)c1N/C(N)=N/CCCOCC1CCOCC1
InChIInChI=1S/C20H33N3O2/c1-3-17-7-5-8-18(4-2)19(17)23-20(21)22-11-6-12-25-15-16-9-13-24-14-10-16/h5,7-8,16H,3-4,6,9-15H2,1-2H3,(H3,21,22,23)
InChIKeyUVQFUZLDXZHBOE-UHFFFAOYSA-N
XLogP3.37
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.37
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

1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111036000
1-(4-ethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111818498
2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111075012
2-[2-(2-butoxyethoxy)ethyl]-1-(2,6-diethylphenyl)guanidine
CID 111821789
1-(4-methylphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111818603
2-[3-(oxolan-3-ylmethoxy)propyl]-1-(3-phenoxyphenyl)guanidine
CID 111818596
2-(cyclopropylmethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111040778
2-[3-(cyclopropylmethoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111035230
1-(3,4-dimethoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111818589
1-(2,6-diethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029217
1-(2,6-diethylphenyl)-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111057091
1-(3-chloro-4-methoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111818606

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-(2,6-diethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111818460) is 1-(2,6-diethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine is CCc1cccc(CC)c1N/C(N)=N/CCCOCC1CCOCC1.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is UVQFUZLDXZHBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-3-17-7-5-8-18(4-2)19(17)23-20(21)22-11-6-12-25-15-16-9-13-24-14-10-16/h5,7-8,16H,3-4,6,9-15H2,1-2H3,(H3,21,22,23).
What are the key properties of 1-(2,6-diethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-(2,6-diethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 347.50 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111818460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).