[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamidobenzoate

C21H21N3O4 — CID 30393854

IUPAC[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamidobenzoate
SMILESCC(C)Cc1noc(COC(=O)c2ccccc2NC(=O)c2ccccc2)n1
InChIInChI=1S/C21H21N3O4/c1-14(2)12-18-23-19(28-24-18)13-27-21(26)16-10-6-7-11-17(16)22-20(25)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,22,25)
InChIKeyUFJCHUNRDPASOX-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.88
Rot. Bonds7

About [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamidobenzoate

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamidobenzoate (PubChem CID 30393854) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamidobenzoate.

Molecular Properties

Compound Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamidobenzoate
PubChem CID30393854
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamidobenzoate
SMILESCC(C)Cc1noc(COC(=O)c2ccccc2NC(=O)c2ccccc2)n1
InChIInChI=1S/C21H21N3O4/c1-14(2)12-18-23-19(28-24-18)13-27-21(26)16-10-6-7-11-17(16)22-20(25)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,22,25)
InChIKeyUFJCHUNRDPASOX-UHFFFAOYSA-N
XLogP3.88
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 24631276
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate
CID 55522496
(3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-methylbenzoyl)amino]benzoate
CID 55533338
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-iodobenzoate
CID 55522592
(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate
CID 55540086
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 55521981
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55522681
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate
CID 46528666
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55521984
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(ethylsulfamoyl)benzoate
CID 30599756
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate
CID 24631218
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 24631222

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamidobenzoate?
The IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamidobenzoate (CID 30393854) is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamidobenzoate.
What is the SMILES notation for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamidobenzoate?
The canonical SMILES for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamidobenzoate is CC(C)Cc1noc(COC(=O)c2ccccc2NC(=O)c2ccccc2)n1.
What is the InChIKey of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamidobenzoate?
The InChIKey is UFJCHUNRDPASOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14(2)12-18-23-19(28-24-18)13-27-21(26)16-10-6-7-11-17(16)22-20(25)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,22,25).
What are the key properties of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamidobenzoate?
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamidobenzoate has a molecular weight of 379.42 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamidobenzoate is sourced from PubChem (CID 30393854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).