4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one

C19H26N4O3 — CID 119539652

IUPAC4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
SMILESCNCC1CCN(C(=O)CCCc2nc(-c3ccc(OC)cc3)no2)C1
InChIInChI=1S/C19H26N4O3/c1-20-12-14-10-11-23(13-14)18(24)5-3-4-17-21-19(22-26-17)15-6-8-16(25-2)9-7-15/h6-9,14,20H,3-5,10-13H2,1-2H3
InChIKeyFWKXDEVQXXTASL-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.14
Rot. Bonds8

About 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one

4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 119539652) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID119539652
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
SMILESCNCC1CCN(C(=O)CCCc2nc(-c3ccc(OC)cc3)no2)C1
InChIInChI=1S/C19H26N4O3/c1-20-12-14-10-11-23(13-14)18(24)5-3-4-17-21-19(22-26-17)15-6-8-16(25-2)9-7-15/h6-9,14,20H,3-5,10-13H2,1-2H3
InChIKeyFWKXDEVQXXTASL-UHFFFAOYSA-N
XLogP2.14
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119545179
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119543211
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride
CID 120658030
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560523
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119623858
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119649279
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124688366
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 46539168
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119580091
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride
CID 119623857
1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-N-phenylpiperidine-3-carboxamide
CID 134011729
1-(4-aminopiperidin-1-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119375212

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one (CID 119539652) is 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one is CNCC1CCN(C(=O)CCCc2nc(-c3ccc(OC)cc3)no2)C1.
What is the InChIKey of 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is FWKXDEVQXXTASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-20-12-14-10-11-23(13-14)18(24)5-3-4-17-21-19(22-26-17)15-6-8-16(25-2)9-7-15/h6-9,14,20H,3-5,10-13H2,1-2H3.
What are the key properties of 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 358.44 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 119539652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).