4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide

C19H18N4O6 — CID 8874715

IUPAC4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
SMILESCOc1ccc(-c2noc(CN(C)C(=O)c3ccc(OC)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C19H18N4O6/c1-22(19(24)13-6-9-16(28-3)15(10-13)23(25)26)11-17-20-18(21-29-17)12-4-7-14(27-2)8-5-12/h4-10H,11H2,1-3H3
InChIKeyKRXCLNLAQCWDDR-UHFFFAOYSA-N
MW398.38 g/mol
LogP2.93
Rot. Bonds7

About 4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide

4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide (PubChem CID 8874715) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is 4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
PubChem CID8874715
Molecular FormulaC19H18N4O6
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
SMILESCOc1ccc(-c2noc(CN(C)C(=O)c3ccc(OC)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C19H18N4O6/c1-22(19(24)13-6-9-16(28-3)15(10-13)23(25)26)11-17-20-18(21-29-17)12-4-7-14(27-2)8-5-12/h4-10H,11H2,1-3H3
InChIKeyKRXCLNLAQCWDDR-UHFFFAOYSA-N
XLogP2.93
TPSA120.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.93
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

4-methoxy-N-methyl-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 7677342
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzamide
CID 6463798
4-methoxy-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide
CID 2213713
4-methoxy-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 6461980
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 99995003
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708201
3,4-dimethoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 3164333
[3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82358630
4-methoxy-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide
CID 122157865
4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8836793
5-chloro-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-N-methylbenzamide
CID 8875250
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 8836049

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide (CID 8874715) is 4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide is COc1ccc(-c2noc(CN(C)C(=O)c3ccc(OC)c([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of 4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide?
The InChIKey is KRXCLNLAQCWDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6/c1-22(19(24)13-6-9-16(28-3)15(10-13)23(25)26)11-17-20-18(21-29-17)12-4-7-14(27-2)8-5-12/h4-10H,11H2,1-3H3.
What are the key properties of 4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide?
4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide has a molecular weight of 398.38 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 8874715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).