3-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one

C20H22ClN3O2 — CID 134135033

IUPAC3-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one
SMILESCN(CCCCn1nc(-c2ccccc2)oc1=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O2/c1-23(15-16-9-11-18(21)12-10-16)13-5-6-14-24-20(25)26-19(22-24)17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-15H2,1H3
InChIKeyZOCOMRYPLDQRSF-UHFFFAOYSA-N
MW371.87 g/mol
LogP4.07
Rot. Bonds8

About 3-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one

3-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one (PubChem CID 134135033) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one
PubChem CID134135033
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name3-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one
SMILESCN(CCCCn1nc(-c2ccccc2)oc1=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O2/c1-23(15-16-9-11-18(21)12-10-16)13-5-6-14-24-20(25)26-19(22-24)17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-15H2,1H3
InChIKeyZOCOMRYPLDQRSF-UHFFFAOYSA-N
XLogP4.07
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Acetyl-2,5-bis(4-chlorophenyl)-2,3-dihydro-1,3,4-oxadiazole
CID 53019680
1-[5-(4-bromophenyl)-2-(4-chlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 54579011
1-[(2R)-2,5-bis(4-chlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53465287
1-[(2R)-5-(4-bromophenyl)-2-(4-chlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53465289
1-[5-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 127028089
1-[2-(3,4-dichlorophenyl)-5-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 127029319
1-[(2R)-5-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 127029593
3-[4-[Benzyl(methyl)amino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 134152668
1-[5-(4-Chloro-phenyl)-2-(4-isopropyl-phenyl)-[1,3,4]oxadiazol-3-yl]-ethanone
CID 3146024
1-[5-(3-chlorophenyl)-2-[4-(propan-2-yl)phenyl]-1,3,4-oxadiazol-3(2H)-yl]ethanone
CID 3679844
1-[2-(3,4-dichlorophenyl)-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 127029592
1-[2-(4-chlorophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 23661086

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one (CID 134135033) is 3-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one is CN(CCCCn1nc(-c2ccccc2)oc1=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one?
The InChIKey is ZOCOMRYPLDQRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-23(15-16-9-11-18(21)12-10-16)13-5-6-14-24-20(25)26-19(22-24)17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-15H2,1H3.
What are the key properties of 3-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one?
3-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one has a molecular weight of 371.87 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 134135033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).