2-chloro-N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide

C21H22ClN3O2 — CID 83288742

IUPAC2-chloro-N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide
SMILESCCC(C)C(NC(=O)c1ccccc1Cl)c1nc(-c2ccc(C)cc2)no1
InChIInChI=1S/C21H22ClN3O2/c1-4-14(3)18(23-20(26)16-7-5-6-8-17(16)22)21-24-19(25-27-21)15-11-9-13(2)10-12-15/h5-12,14,18H,4H2,1-3H3,(H,23,26)
InChIKeyMMFNGDGAUMAZCP-UHFFFAOYSA-N
MW383.88 g/mol
LogP5.22
Rot. Bonds6

About 2-chloro-N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide

2-chloro-N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide (PubChem CID 83288742) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 2-chloro-N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide
PubChem CID83288742
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name2-chloro-N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide
SMILESCCC(C)C(NC(=O)c1ccccc1Cl)c1nc(-c2ccc(C)cc2)no1
InChIInChI=1S/C21H22ClN3O2/c1-4-14(3)18(23-20(26)16-7-5-6-8-17(16)22)21-24-19(25-27-21)15-11-9-13(2)10-12-15/h5-12,14,18H,4H2,1-3H3,(H,23,26)
InChIKeyMMFNGDGAUMAZCP-UHFFFAOYSA-N
XLogP5.22
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]benzamide
CID 91635121
N-[(1R)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chlorobenzamide
CID 98234867
2-chloro-N-[1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide
CID 83288196
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylpropanamide
CID 83280875
N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-4-methylbenzamide
CID 83288304
N-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-4-methylbenzamide
CID 83277387
N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]benzamide
CID 83288740
N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]cyclobutanecarboxamide
CID 42808996
N-[(1R,2S)-2-methyl-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide
CID 98370359
N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]naphthalene-1-carboxamide
CID 118984652
(E)-N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylprop-2-enamide
CID 98370304
2-bromo-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide
CID 118984645

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide?
The IUPAC name of 2-chloro-N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide (CID 83288742) is 2-chloro-N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide is CCC(C)C(NC(=O)c1ccccc1Cl)c1nc(-c2ccc(C)cc2)no1.
What is the InChIKey of 2-chloro-N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide?
The InChIKey is MMFNGDGAUMAZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-4-14(3)18(23-20(26)16-7-5-6-8-17(16)22)21-24-19(25-27-21)15-11-9-13(2)10-12-15/h5-12,14,18H,4H2,1-3H3,(H,23,26).
What are the key properties of 2-chloro-N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide?
2-chloro-N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide has a molecular weight of 383.88 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide is sourced from PubChem (CID 83288742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).