2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine

C16H30N6O — CID 111080311

IUPAC2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESCCN1CCCC1C/N=C(\N)NCCCc1nc(C(C)C)no1
InChIInChI=1S/C16H30N6O/c1-4-22-10-6-7-13(22)11-19-16(17)18-9-5-8-14-20-15(12(2)3)21-23-14/h12-13H,4-11H2,1-3H3,(H3,17,18,19)
InChIKeyDOKVVJHNKPQWQO-UHFFFAOYSA-N
MW322.46 g/mol
LogP1.51
Rot. Bonds8

About 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine

2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (PubChem CID 111080311) has the molecular formula C16H30N6O and a molecular weight of 322.46 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
PubChem CID111080311
Molecular FormulaC16H30N6O
Molecular Weight322.46 g/mol
Exact Mass322.25
IUPAC Name2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESCCN1CCCC1C/N=C(\N)NCCCc1nc(C(C)C)no1
InChIInChI=1S/C16H30N6O/c1-4-22-10-6-7-13(22)11-19-16(17)18-9-5-8-14-20-15(12(2)3)21-23-14/h12-13H,4-11H2,1-3H3,(H3,17,18,19)
InChIKeyDOKVVJHNKPQWQO-UHFFFAOYSA-N
XLogP1.51
TPSA92.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111809524
2-(oxolan-2-ylmethyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111111936
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111568219
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-hydroxyphenyl)propyl]guanidine;hydroiodide
CID 111816065
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111069900
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111816489
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(oxan-4-yloxy)propyl]guanidine
CID 111819480
1-[2-(4-ethylphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111802716
1-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111100341
1-[2-(3,5-dichlorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111083811
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111099190
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111060114

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (CID 111080311) is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.
What is the SMILES notation for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The canonical SMILES for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is CCN1CCCC1C/N=C(\N)NCCCc1nc(C(C)C)no1.
What is the InChIKey of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The InChIKey is DOKVVJHNKPQWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O/c1-4-22-10-6-7-13(22)11-19-16(17)18-9-5-8-14-20-15(12(2)3)21-23-14/h12-13H,4-11H2,1-3H3,(H3,17,18,19).
What are the key properties of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine has a molecular weight of 322.46 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is sourced from PubChem (CID 111080311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).