1-[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]-N-methylethanamine

C13H18N4O — CID 79099859

IUPAC1-[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]-N-methylethanamine
SMILESCNC(C)c1ccn(Cc2noc(C3CC3)n2)c1
InChIInChI=1S/C13H18N4O/c1-9(14-2)11-5-6-17(7-11)8-12-15-13(18-16-12)10-3-4-10/h5-7,9-10,14H,3-4,8H2,1-2H3
InChIKeyRDMCRIZPFBYQRD-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.08
Rot. Bonds5

About 1-[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]-N-methylethanamine

1-[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]-N-methylethanamine (PubChem CID 79099859) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]-N-methylethanamine
PubChem CID79099859
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name1-[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]-N-methylethanamine
SMILESCNC(C)c1ccn(Cc2noc(C3CC3)n2)c1
InChIInChI=1S/C13H18N4O/c1-9(14-2)11-5-6-17(7-11)8-12-15-13(18-16-12)10-3-4-10/h5-7,9-10,14H,3-4,8H2,1-2H3
InChIKeyRDMCRIZPFBYQRD-UHFFFAOYSA-N
XLogP2.08
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]methanol
CID 66399542
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-4,5,6,7-tetrahydroisoindol-4-amine
CID 83210466
N-[cyclopropyl-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 79103325
N-[[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719205
N-methyl-1-[1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79105863
(3S,4R)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-3,4-diol
CID 115278431
N-methyl-1-[1-(2-methylpropyl)pyrrol-3-yl]ethanamine
CID 79099719
1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]butan-1-amine
CID 79107942
[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-2-yl]methanol
CID 66398685
2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methylethanamine;hydrochloride
CID 53433662
N-[[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66194236
5-cyclopropyl-3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95569691

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]-N-methylethanamine?
The IUPAC name of 1-[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]-N-methylethanamine (CID 79099859) is 1-[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]-N-methylethanamine.
What is the SMILES notation for 1-[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]-N-methylethanamine?
The canonical SMILES for 1-[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]-N-methylethanamine is CNC(C)c1ccn(Cc2noc(C3CC3)n2)c1.
What is the InChIKey of 1-[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]-N-methylethanamine?
The InChIKey is RDMCRIZPFBYQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-9(14-2)11-5-6-17(7-11)8-12-15-13(18-16-12)10-3-4-10/h5-7,9-10,14H,3-4,8H2,1-2H3.
What are the key properties of 1-[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]-N-methylethanamine?
1-[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]-N-methylethanamine has a molecular weight of 246.31 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]-N-methylethanamine is sourced from PubChem (CID 79099859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).