2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(oxan-4-yloxy)propyl]guanidine

C16H32N4O2 — CID 111819480

IUPAC2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(oxan-4-yloxy)propyl]guanidine
SMILESCCN1CCCC1C/N=C(\N)NCCCOC1CCOCC1
InChIInChI=1S/C16H32N4O2/c1-2-20-9-3-5-14(20)13-19-16(17)18-8-4-10-22-15-6-11-21-12-7-15/h14-15H,2-13H2,1H3,(H3,17,18,19)
InChIKeyHTHHEPDJJCQMKO-UHFFFAOYSA-N
MW312.46 g/mol
LogP0.96
Rot. Bonds8

About 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(oxan-4-yloxy)propyl]guanidine

2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(oxan-4-yloxy)propyl]guanidine (PubChem CID 111819480) has the molecular formula C16H32N4O2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(oxan-4-yloxy)propyl]guanidine.

Molecular Properties

Compound Name2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(oxan-4-yloxy)propyl]guanidine
PubChem CID111819480
Molecular FormulaC16H32N4O2
Molecular Weight312.46 g/mol
Exact Mass312.25
IUPAC Name2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(oxan-4-yloxy)propyl]guanidine
SMILESCCN1CCCC1C/N=C(\N)NCCCOC1CCOCC1
InChIInChI=1S/C16H32N4O2/c1-2-20-9-3-5-14(20)13-19-16(17)18-8-4-10-22-15-6-11-21-12-7-15/h14-15H,2-13H2,1H3,(H3,17,18,19)
InChIKeyHTHHEPDJJCQMKO-UHFFFAOYSA-N
XLogP0.96
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1-ethylpiperidin-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111803463
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111816489
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-methylphenoxy)butyl]guanidine
CID 111060809
ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111072946
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-methoxyphenoxy)propyl]guanidine
CID 111816964
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111060114
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111057554
1-[2-(3,5-dimethylphenoxy)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111078550
1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111057037
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063441
1-[2-[ethyl(methyl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111085782
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-hydroxyphenyl)propyl]guanidine;hydroiodide
CID 111816065

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(oxan-4-yloxy)propyl]guanidine?
The IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(oxan-4-yloxy)propyl]guanidine (CID 111819480) is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(oxan-4-yloxy)propyl]guanidine.
What is the SMILES notation for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(oxan-4-yloxy)propyl]guanidine?
The canonical SMILES for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(oxan-4-yloxy)propyl]guanidine is CCN1CCCC1C/N=C(\N)NCCCOC1CCOCC1.
What is the InChIKey of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(oxan-4-yloxy)propyl]guanidine?
The InChIKey is HTHHEPDJJCQMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2/c1-2-20-9-3-5-14(20)13-19-16(17)18-8-4-10-22-15-6-11-21-12-7-15/h14-15H,2-13H2,1H3,(H3,17,18,19).
What are the key properties of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(oxan-4-yloxy)propyl]guanidine?
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(oxan-4-yloxy)propyl]guanidine has a molecular weight of 312.46 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(oxan-4-yloxy)propyl]guanidine is sourced from PubChem (CID 111819480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).