4-[[cyclopropyl-(2-methylbenzoyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C21H21N3O4 — CID 53289887

IUPAC4-[[cyclopropyl-(2-methylbenzoyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CN(C(=O)c2ccccc2C)C2CC2)cc1
InChIInChI=1S/C21H21N3O4/c1-14-5-3-4-6-18(14)20(25)23(15-7-8-15)13-19-21(26)28-22-24(19)16-9-11-17(27-2)12-10-16/h3-6,9-12,15H,7-8,13H2,1-2H3
InChIKeyOXJNWZCSRYGNQX-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.15
Rot. Bonds6

About 4-[[cyclopropyl-(2-methylbenzoyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[[cyclopropyl-(2-methylbenzoyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53289887) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[[cyclopropyl-(2-methylbenzoyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[cyclopropyl-(2-methylbenzoyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53289887
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name4-[[cyclopropyl-(2-methylbenzoyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CN(C(=O)c2ccccc2C)C2CC2)cc1
InChIInChI=1S/C21H21N3O4/c1-14-5-3-4-6-18(14)20(25)23(15-7-8-15)13-19-21(26)28-22-24(19)16-9-11-17(27-2)12-10-16/h3-6,9-12,15H,7-8,13H2,1-2H3
InChIKeyOXJNWZCSRYGNQX-UHFFFAOYSA-N
XLogP2.15
TPSA82.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-4-[[methyl-(2-methylbenzoyl)amino]methyl]oxadiazol-3-ium-5-olate
CID 53289941
4-[[cyclopropyl-(2-phenoxyacetyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289991
4-[[cyclopropyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53289955
4-[[[2-(4-chlorophenyl)acetyl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289913
4-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289973
4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289881
4-[[2-hydroxyethyl(phenylcarbamothioyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53277672
N-cyclopropyl-2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 113095899
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 31908536
4-[[methyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53289839
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methylfuran-3-carboxamide
CID 78811219
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 78811217

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl-(2-methylbenzoyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[cyclopropyl-(2-methylbenzoyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53289887) is 4-[[cyclopropyl-(2-methylbenzoyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[cyclopropyl-(2-methylbenzoyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[cyclopropyl-(2-methylbenzoyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2CN(C(=O)c2ccccc2C)C2CC2)cc1.
What is the InChIKey of 4-[[cyclopropyl-(2-methylbenzoyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is OXJNWZCSRYGNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-5-3-4-6-18(14)20(25)23(15-7-8-15)13-19-21(26)28-22-24(19)16-9-11-17(27-2)12-10-16/h3-6,9-12,15H,7-8,13H2,1-2H3.
What are the key properties of 4-[[cyclopropyl-(2-methylbenzoyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[[cyclopropyl-(2-methylbenzoyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 379.42 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl-(2-methylbenzoyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53289887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).