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

C23H27N3O4 — CID 6494890

IUPACN-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethyl-N-propan-2-ylbenzamide
SMILESCOc1ccc(-c2noc(CN(C(=O)c3ccc(C)c(C)c3)C(C)C)n2)cc1OC
InChIInChI=1S/C23H27N3O4/c1-14(2)26(23(27)18-8-7-15(3)16(4)11-18)13-21-24-22(25-30-21)17-9-10-19(28-5)20(12-17)29-6/h7-12,14H,13H2,1-6H3
InChIKeyKRZVGVKBEAPENY-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.42
Rot. Bonds7

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

N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethyl-N-propan-2-ylbenzamide (PubChem CID 6494890) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethyl-N-propan-2-ylbenzamide
PubChem CID6494890
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC NameN-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethyl-N-propan-2-ylbenzamide
SMILESCOc1ccc(-c2noc(CN(C(=O)c3ccc(C)c(C)c3)C(C)C)n2)cc1OC
InChIInChI=1S/C23H27N3O4/c1-14(2)26(23(27)18-8-7-15(3)16(4)11-18)13-21-24-22(25-30-21)17-9-10-19(28-5)20(12-17)29-6/h7-12,14H,13H2,1-6H3
InChIKeyKRZVGVKBEAPENY-UHFFFAOYSA-N
XLogP4.42
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.42
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]-4-methyl-N-propan-2-ylbenzamide
CID 6494658
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
2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 6494665
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)-N-propan-2-ylacetamide
CID 8874838
4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 2997308
(2S)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenoxy)-N-propan-2-ylpropanamide
CID 40906015
2,6-dimethoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 3164377
4-methoxy-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide
CID 2213713
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzamide
CID 6463798
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N-propan-2-ylbenzamide
CID 2990719
4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide
CID 2227137

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethyl-N-propan-2-ylbenzamide?
The IUPAC name of N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethyl-N-propan-2-ylbenzamide (CID 6494890) is N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethyl-N-propan-2-ylbenzamide is COc1ccc(-c2noc(CN(C(=O)c3ccc(C)c(C)c3)C(C)C)n2)cc1OC.
What is the InChIKey of N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethyl-N-propan-2-ylbenzamide?
The InChIKey is KRZVGVKBEAPENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-14(2)26(23(27)18-8-7-15(3)16(4)11-18)13-21-24-22(25-30-21)17-9-10-19(28-5)20(12-17)29-6/h7-12,14H,13H2,1-6H3.
What are the key properties of N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethyl-N-propan-2-ylbenzamide?
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethyl-N-propan-2-ylbenzamide has a molecular weight of 409.49 g/mol, XLogP of 4.42, 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]-3,4-dimethyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 6494890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).