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

C18H23ClN4O2 — CID 119649279

IUPAC4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
SMILESCNCC1CCCN1C(=O)CCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C18H23ClN4O2/c1-20-12-15-4-3-11-23(15)17(24)6-2-5-16-21-18(22-25-16)13-7-9-14(19)10-8-13/h7-10,15,20H,2-6,11-12H2,1H3
InChIKeyOUFLMKNTNXXUCH-UHFFFAOYSA-N
MW362.86 g/mol
LogP2.92
Rot. Bonds7

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

4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 119649279) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID119649279
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Name4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
SMILESCNCC1CCCN1C(=O)CCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C18H23ClN4O2/c1-20-12-15-4-3-11-23(15)17(24)6-2-5-16-21-18(22-25-16)13-7-9-14(19)10-8-13/h7-10,15,20H,2-6,11-12H2,1H3
InChIKeyOUFLMKNTNXXUCH-UHFFFAOYSA-N
XLogP2.92
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 51942486
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560523
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119543211
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 47048599
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 119648750
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one
CID 95782667
1-(4-aminopiperidin-1-yl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119373593
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 58335940
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119545179
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one
CID 86958217
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylbutan-1-one
CID 119400800
1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]piperidine-4-carboxamide
CID 46429860

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one (CID 119649279) is 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one is CNCC1CCCN1C(=O)CCCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is OUFLMKNTNXXUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c1-20-12-15-4-3-11-23(15)17(24)6-2-5-16-21-18(22-25-16)13-7-9-14(19)10-8-13/h7-10,15,20H,2-6,11-12H2,1H3.
What are the key properties of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 362.86 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 119649279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).