2-[4-[[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]phenoxy]-N-ethylacetamide

C20H29N5O3 — CID 99791871

IUPAC2-[4-[[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]phenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1ccc(CN2CCC(c3nc(N(C)C)no3)CC2)cc1
InChIInChI=1S/C20H29N5O3/c1-4-21-18(26)14-27-17-7-5-15(6-8-17)13-25-11-9-16(10-12-25)19-22-20(23-28-19)24(2)3/h5-8,16H,4,9-14H2,1-3H3,(H,21,26)
InChIKeyBNPWCJTVVCMFBN-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.03
Rot. Bonds8

About 2-[4-[[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]phenoxy]-N-ethylacetamide

2-[4-[[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]phenoxy]-N-ethylacetamide (PubChem CID 99791871) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[4-[[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]phenoxy]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]phenoxy]-N-ethylacetamide
PubChem CID99791871
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name2-[4-[[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]phenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1ccc(CN2CCC(c3nc(N(C)C)no3)CC2)cc1
InChIInChI=1S/C20H29N5O3/c1-4-21-18(26)14-27-17-7-5-15(6-8-17)13-25-11-9-16(10-12-25)19-22-20(23-28-19)24(2)3/h5-8,16H,4,9-14H2,1-3H3,(H,21,26)
InChIKeyBNPWCJTVVCMFBN-UHFFFAOYSA-N
XLogP2.03
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]phenoxy]-N-ethylacetamide?
The IUPAC name of 2-[4-[[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]phenoxy]-N-ethylacetamide (CID 99791871) is 2-[4-[[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]phenoxy]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]phenoxy]-N-ethylacetamide?
The canonical SMILES for 2-[4-[[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]phenoxy]-N-ethylacetamide is CCNC(=O)COc1ccc(CN2CCC(c3nc(N(C)C)no3)CC2)cc1.
What is the InChIKey of 2-[4-[[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]phenoxy]-N-ethylacetamide?
The InChIKey is BNPWCJTVVCMFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-4-21-18(26)14-27-17-7-5-15(6-8-17)13-25-11-9-16(10-12-25)19-22-20(23-28-19)24(2)3/h5-8,16H,4,9-14H2,1-3H3,(H,21,26).
What are the key properties of 2-[4-[[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]phenoxy]-N-ethylacetamide?
2-[4-[[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]phenoxy]-N-ethylacetamide has a molecular weight of 387.48 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]phenoxy]-N-ethylacetamide is sourced from PubChem (CID 99791871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).