3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]propanamide

C22H24N4O6 — CID 27336067

IUPAC3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]propanamide
SMILESCOc1ccc(-c2noc(CCC(=O)N(C)[C@@H](C)c3cccc([N+](=O)[O-])c3)n2)cc1OC
InChIInChI=1S/C22H24N4O6/c1-14(15-6-5-7-17(12-15)26(28)29)25(2)21(27)11-10-20-23-22(24-32-20)16-8-9-18(30-3)19(13-16)31-4/h5-9,12-14H,10-11H2,1-4H3/t14-/m0/s1
InChIKeyIVUPTFRJVAIWCN-AWEZNQCLSA-N
MW440.46 g/mol
LogP3.81
Rot. Bonds9

About 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]propanamide

3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]propanamide (PubChem CID 27336067) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]propanamide
PubChem CID27336067
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Name3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]propanamide
SMILESCOc1ccc(-c2noc(CCC(=O)N(C)[C@@H](C)c3cccc([N+](=O)[O-])c3)n2)cc1OC
InChIInChI=1S/C22H24N4O6/c1-14(15-6-5-7-17(12-15)26(28)29)25(2)21(27)11-10-20-23-22(24-32-20)16-8-9-18(30-3)19(13-16)31-4/h5-9,12-14H,10-11H2,1-4H3/t14-/m0/s1
InChIKeyIVUPTFRJVAIWCN-AWEZNQCLSA-N
XLogP3.81
TPSA120.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55491882
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 9076794
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
CID 94643599
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline
CID 51224596
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N',N'-dimethylpropanehydrazide
CID 9092622
5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 107910414
N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethyl-N-(1-phenylethyl)butanamide
CID 83281058
N-ethyl-N-[1-(3-methoxyphenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55593250
N-(2,6-dimethoxy-3-pyridinyl)-N-methylsulfonyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3677715
N-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83281472
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 99995003
N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46588539

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]propanamide?
The IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]propanamide (CID 27336067) is 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]propanamide.
What is the SMILES notation for 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]propanamide?
The canonical SMILES for 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]propanamide is COc1ccc(-c2noc(CCC(=O)N(C)[C@@H](C)c3cccc([N+](=O)[O-])c3)n2)cc1OC.
What is the InChIKey of 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]propanamide?
The InChIKey is IVUPTFRJVAIWCN-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24N4O6/c1-14(15-6-5-7-17(12-15)26(28)29)25(2)21(27)11-10-20-23-22(24-32-20)16-8-9-18(30-3)19(13-16)31-4/h5-9,12-14H,10-11H2,1-4H3/t14-/m0/s1.
What are the key properties of 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]propanamide?
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]propanamide has a molecular weight of 440.46 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]propanamide is sourced from PubChem (CID 27336067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).