N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide

C22H25N3O4 — CID 6494658

IUPACN-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide
SMILESCOc1ccc(-c2noc(CN(C(=O)c3ccc(C)cc3)C(C)C)n2)cc1OC
InChIInChI=1S/C22H25N3O4/c1-14(2)25(22(26)16-8-6-15(3)7-9-16)13-20-23-21(24-29-20)17-10-11-18(27-4)19(12-17)28-5/h6-12,14H,13H2,1-5H3
InChIKeyQZGBJABYXPVZRG-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.11
Rot. Bonds7

About N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide

N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide (PubChem CID 6494658) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide
PubChem CID6494658
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide
SMILESCOc1ccc(-c2noc(CN(C(=O)c3ccc(C)cc3)C(C)C)n2)cc1OC
InChIInChI=1S/C22H25N3O4/c1-14(2)25(22(26)16-8-6-15(3)7-9-16)13-20-23-21(24-29-20)17-10-11-18(27-4)19(12-17)28-5/h6-12,14H,13H2,1-5H3
InChIKeyQZGBJABYXPVZRG-UHFFFAOYSA-N
XLogP4.11
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethyl-N-propan-2-ylbenzamide
CID 6494890
3,4-dimethoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 3164333
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethoxy-N-propan-2-ylbenzamide
CID 6494708
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)-N-propan-2-ylacetamide
CID 8874838
(2S)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenoxy)-N-propan-2-ylpropanamide
CID 40906015
4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 2997308
2,6-dimethoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 3164377
2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 6494665
4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide
CID 2227137
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide
CID 1243431
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-4-propan-2-yloxybenzamide
CID 18524881
5-chloro-2-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 5308564

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide?
The IUPAC name of N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide (CID 6494658) is N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide is COc1ccc(-c2noc(CN(C(=O)c3ccc(C)cc3)C(C)C)n2)cc1OC.
What is the InChIKey of N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide?
The InChIKey is QZGBJABYXPVZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-14(2)25(22(26)16-8-6-15(3)7-9-16)13-20-23-21(24-29-20)17-10-11-18(27-4)19(12-17)28-5/h6-12,14H,13H2,1-5H3.
What are the key properties of N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide?
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 395.46 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 6494658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).