1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine

C13H20N4O — CID 79107942

IUPAC1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(N)c1ccn(Cc2noc(CC)n2)c1
InChIInChI=1S/C13H20N4O/c1-3-5-11(14)10-6-7-17(8-10)9-12-15-13(4-2)18-16-12/h6-8,11H,3-5,9,14H2,1-2H3
InChIKeyPGESNHZQZIFUQB-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.28
Rot. Bonds6

About 1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine

1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine (PubChem CID 79107942) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine
PubChem CID79107942
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(N)c1ccn(Cc2noc(CC)n2)c1
InChIInChI=1S/C13H20N4O/c1-3-5-11(14)10-6-7-17(8-10)9-12-15-13(4-2)18-16-12/h6-8,11H,3-5,9,14H2,1-2H3
InChIKeyPGESNHZQZIFUQB-UHFFFAOYSA-N
XLogP2.28
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]butan-1-amine
CID 79110132
1-[1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]butan-1-amine
CID 79108091
N-ethyl-1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79105159
1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]-2-methyl-N-propylpropan-1-amine
CID 79109146
N-methyl-1-[1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79105863
N-[cyclopropyl-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 79103325
1-[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]-N-methylethanamine
CID 79099852
N-[[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 66406190
1-[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 79096848
1-[1-[(2,6-difluorophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 114930925
N,2-dimethyl-1-[1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79096970
1-[1-(3-methylbutyl)pyrrol-3-yl]butan-1-amine
CID 79107801

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine?
The IUPAC name of 1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine (CID 79107942) is 1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine.
What is the SMILES notation for 1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine?
The canonical SMILES for 1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine is CCCC(N)c1ccn(Cc2noc(CC)n2)c1.
What is the InChIKey of 1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine?
The InChIKey is PGESNHZQZIFUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-3-5-11(14)10-6-7-17(8-10)9-12-15-13(4-2)18-16-12/h6-8,11H,3-5,9,14H2,1-2H3.
What are the key properties of 1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine?
1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine has a molecular weight of 248.33 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine is sourced from PubChem (CID 79107942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).