2-(4-butoxyphenyl)-5-(4-pyrrolidin-1-ylphenyl)-1,3,4-oxadiazole;N-methylmethanamine

C24H32N4O2 — CID 143081329

IUPAC2-(4-butoxyphenyl)-5-(4-pyrrolidin-1-ylphenyl)-1,3,4-oxadiazole;N-methylmethanamine
SMILESCCCCOc1ccc(-c2nnc(-c3ccc(N4CCCC4)cc3)o2)cc1.CNC
InChIInChI=1S/C22H25N3O2.C2H7N/c1-2-3-16-26-20-12-8-18(9-13-20)22-24-23-21(27-22)17-6-10-19(11-7-17)25-14-4-5-15-25;1-3-2/h6-13H,2-5,14-16H2,1H3;3H,1-2H3
InChIKeyBITWIHOTBVUZSG-UHFFFAOYSA-N
MW408.55 g/mol
LogP5.02
Rot. Bonds7

About 2-(4-butoxyphenyl)-5-(4-pyrrolidin-1-ylphenyl)-1,3,4-oxadiazole;N-methylmethanamine

2-(4-butoxyphenyl)-5-(4-pyrrolidin-1-ylphenyl)-1,3,4-oxadiazole;N-methylmethanamine (PubChem CID 143081329) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-(4-pyrrolidin-1-ylphenyl)-1,3,4-oxadiazole;N-methylmethanamine.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-5-(4-pyrrolidin-1-ylphenyl)-1,3,4-oxadiazole;N-methylmethanamine
PubChem CID143081329
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name2-(4-butoxyphenyl)-5-(4-pyrrolidin-1-ylphenyl)-1,3,4-oxadiazole;N-methylmethanamine
SMILESCCCCOc1ccc(-c2nnc(-c3ccc(N4CCCC4)cc3)o2)cc1.CNC
InChIInChI=1S/C22H25N3O2.C2H7N/c1-2-3-16-26-20-12-8-18(9-13-20)22-24-23-21(27-22)17-6-10-19(11-7-17)25-14-4-5-15-25;1-3-2/h6-13H,2-5,14-16H2,1H3;3H,1-2H3
InChIKeyBITWIHOTBVUZSG-UHFFFAOYSA-N
XLogP5.02
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole
CID 114771327
2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 139201252
(4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
CID 139387004
2-(4-butoxyphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 56697618
2-(4-butoxyphenyl)-5-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 52673758
2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 101367535
5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 102420099
4-(4-butoxyphenyl)thiomorpholine
CID 69160292
2-(4-butoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole
CID 43513070

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-5-(4-pyrrolidin-1-ylphenyl)-1,3,4-oxadiazole;N-methylmethanamine?
The IUPAC name of 2-(4-butoxyphenyl)-5-(4-pyrrolidin-1-ylphenyl)-1,3,4-oxadiazole;N-methylmethanamine (CID 143081329) is 2-(4-butoxyphenyl)-5-(4-pyrrolidin-1-ylphenyl)-1,3,4-oxadiazole;N-methylmethanamine.
What is the SMILES notation for 2-(4-butoxyphenyl)-5-(4-pyrrolidin-1-ylphenyl)-1,3,4-oxadiazole;N-methylmethanamine?
The canonical SMILES for 2-(4-butoxyphenyl)-5-(4-pyrrolidin-1-ylphenyl)-1,3,4-oxadiazole;N-methylmethanamine is CCCCOc1ccc(-c2nnc(-c3ccc(N4CCCC4)cc3)o2)cc1.CNC.
What is the InChIKey of 2-(4-butoxyphenyl)-5-(4-pyrrolidin-1-ylphenyl)-1,3,4-oxadiazole;N-methylmethanamine?
The InChIKey is BITWIHOTBVUZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2.C2H7N/c1-2-3-16-26-20-12-8-18(9-13-20)22-24-23-21(27-22)17-6-10-19(11-7-17)25-14-4-5-15-25;1-3-2/h6-13H,2-5,14-16H2,1H3;3H,1-2H3.
What are the key properties of 2-(4-butoxyphenyl)-5-(4-pyrrolidin-1-ylphenyl)-1,3,4-oxadiazole;N-methylmethanamine?
2-(4-butoxyphenyl)-5-(4-pyrrolidin-1-ylphenyl)-1,3,4-oxadiazole;N-methylmethanamine has a molecular weight of 408.55 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-5-(4-pyrrolidin-1-ylphenyl)-1,3,4-oxadiazole;N-methylmethanamine is sourced from PubChem (CID 143081329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).