N-[(1-ethylpyrrol-3-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline

C16H18N4O — CID 66400103

IUPACN-[(1-ethylpyrrol-3-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
SMILESCCn1ccc(CNc2ccccc2-c2nc(C)no2)c1
InChIInChI=1S/C16H18N4O/c1-3-20-9-8-13(11-20)10-17-15-7-5-4-6-14(15)16-18-12(2)19-21-16/h4-9,11,17H,3,10H2,1-2H3
InChIKeyJYKHFHAPFKCLKM-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.48
Rot. Bonds5

About N-[(1-ethylpyrrol-3-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline

N-[(1-ethylpyrrol-3-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline (PubChem CID 66400103) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is N-[(1-ethylpyrrol-3-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline.

Molecular Properties

Compound NameN-[(1-ethylpyrrol-3-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
PubChem CID66400103
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC NameN-[(1-ethylpyrrol-3-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
SMILESCCn1ccc(CNc2ccccc2-c2nc(C)no2)c1
InChIInChI=1S/C16H18N4O/c1-3-20-9-8-13(11-20)10-17-15-7-5-4-6-14(15)16-18-12(2)19-21-16/h4-9,11,17H,3,10H2,1-2H3
InChIKeyJYKHFHAPFKCLKM-UHFFFAOYSA-N
XLogP3.48
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrol-3-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline?
The IUPAC name of N-[(1-ethylpyrrol-3-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline (CID 66400103) is N-[(1-ethylpyrrol-3-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline.
What is the SMILES notation for N-[(1-ethylpyrrol-3-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline?
The canonical SMILES for N-[(1-ethylpyrrol-3-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline is CCn1ccc(CNc2ccccc2-c2nc(C)no2)c1.
What is the InChIKey of N-[(1-ethylpyrrol-3-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline?
The InChIKey is JYKHFHAPFKCLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-3-20-9-8-13(11-20)10-17-15-7-5-4-6-14(15)16-18-12(2)19-21-16/h4-9,11,17H,3,10H2,1-2H3.
What are the key properties of N-[(1-ethylpyrrol-3-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline?
N-[(1-ethylpyrrol-3-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline has a molecular weight of 282.35 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrol-3-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline is sourced from PubChem (CID 66400103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).