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

C12H18N4O — CID 79099852

IUPAC1-[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]-N-methylethanamine
SMILESCCc1noc(Cn2ccc(C(C)NC)c2)n1
InChIInChI=1S/C12H18N4O/c1-4-11-14-12(17-15-11)8-16-6-5-10(7-16)9(2)13-3/h5-7,9,13H,4,8H2,1-3H3
InChIKeyCDWAHMCAAPCTTR-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.76
Rot. Bonds5

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

1-[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]-N-methylethanamine (PubChem CID 79099852) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]-N-methylethanamine
PubChem CID79099852
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name1-[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]-N-methylethanamine
SMILESCCc1noc(Cn2ccc(C(C)NC)c2)n1
InChIInChI=1S/C12H18N4O/c1-4-11-14-12(17-15-11)8-16-6-5-10(7-16)9(2)13-3/h5-7,9,13H,4,8H2,1-3H3
InChIKeyCDWAHMCAAPCTTR-UHFFFAOYSA-N
XLogP1.76
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]-N-methylethanamine?
The IUPAC name of 1-[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]-N-methylethanamine (CID 79099852) is 1-[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]-N-methylethanamine.
What is the SMILES notation for 1-[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]-N-methylethanamine?
The canonical SMILES for 1-[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]-N-methylethanamine is CCc1noc(Cn2ccc(C(C)NC)c2)n1.
What is the InChIKey of 1-[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]-N-methylethanamine?
The InChIKey is CDWAHMCAAPCTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-4-11-14-12(17-15-11)8-16-6-5-10(7-16)9(2)13-3/h5-7,9,13H,4,8H2,1-3H3.
What are the key properties of 1-[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]-N-methylethanamine?
1-[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]-N-methylethanamine has a molecular weight of 234.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]-N-methylethanamine is sourced from PubChem (CID 79099852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).