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

C22H27N3O2 — CID 155518554

IUPAC3-[4-[(2,4-dimethylphenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one
SMILESCc1ccc(CN(C)CCCCn2nc(-c3ccccc3)oc2=O)c(C)c1
InChIInChI=1S/C22H27N3O2/c1-17-11-12-20(18(2)15-17)16-24(3)13-7-8-14-25-22(26)27-21(23-25)19-9-5-4-6-10-19/h4-6,9-12,15H,7-8,13-14,16H2,1-3H3
InChIKeySLAOSBOIGOOZSM-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.03
Rot. Bonds8

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

3-[4-[(2,4-dimethylphenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one (PubChem CID 155518554) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-[4-[(2,4-dimethylphenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[4-[(2,4-dimethylphenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one
PubChem CID155518554
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name3-[4-[(2,4-dimethylphenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one
SMILESCc1ccc(CN(C)CCCCn2nc(-c3ccccc3)oc2=O)c(C)c1
InChIInChI=1S/C22H27N3O2/c1-17-11-12-20(18(2)15-17)16-24(3)13-7-8-14-25-22(26)27-21(23-25)19-9-5-4-6-10-19/h4-6,9-12,15H,7-8,13-14,16H2,1-3H3
InChIKeySLAOSBOIGOOZSM-UHFFFAOYSA-N
XLogP4.03
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.03
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

1-[2,5-bis(4-methylphenyl)-1,3,4-oxadiazol-3(2H)-yl]ethanone
CID 3107378
1-[5-(4-methylphenyl)-2-[4-(propan-2-yl)phenyl]-1,3,4-oxadiazol-3(2H)-yl]ethanone
CID 3897232
3-[4-[Benzyl(methyl)amino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 134152668
1-[(2R)-2-(4-methylphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53465288
1-(2,5-dinaphthalen-2-yl-2H-1,3,4-oxadiazol-3-yl)ethanone
CID 56951303
1-[2-(3-fluorophenyl)-5-naphthalen-2-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 57394120
1-(2,5-diphenyl-2H-1,3,4-oxadiazol-3-yl)ethanone
CID 10890805
1-[2-(4-methylphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 54579013
3-Benzyl-5,6-dimethyl-6-phenyl-3,6-dihydro-2H-1,3,4-oxadiazin-2-one
CID 3064826
2H-1,3,4-Oxadiazin-2-one, 3,6-dihydro-5,6-dimethyl-6-(3,4-dimethylphenyl)-3-(phenylmethyl)-
CID 3064831
2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184205
2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 9379014

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,4-dimethylphenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[4-[(2,4-dimethylphenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one (CID 155518554) is 3-[4-[(2,4-dimethylphenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[4-[(2,4-dimethylphenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[4-[(2,4-dimethylphenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one is Cc1ccc(CN(C)CCCCn2nc(-c3ccccc3)oc2=O)c(C)c1.
What is the InChIKey of 3-[4-[(2,4-dimethylphenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one?
The InChIKey is SLAOSBOIGOOZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-17-11-12-20(18(2)15-17)16-24(3)13-7-8-14-25-22(26)27-21(23-25)19-9-5-4-6-10-19/h4-6,9-12,15H,7-8,13-14,16H2,1-3H3.
What are the key properties of 3-[4-[(2,4-dimethylphenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one?
3-[4-[(2,4-dimethylphenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one has a molecular weight of 365.48 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,4-dimethylphenyl)methyl-methylamino]butyl]-5-phenyl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 155518554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).