dipotassium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-3-methoxy-2-methylbenzamide;hydride;methane;3-methoxy-2-methylbenzoyl chloride;oxido formate

C40H49ClK2N6O9 — CID 158346357

IUPACdipotassium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-3-methoxy-2-methylbenzamide;hydride;methane;3-methoxy-2-methylbenzoyl chloride;oxido formate
SMILESC.CC1(C)ON=C(c2ccccc2)N1N.COc1cccc(C(=O)Cl)c1C.COc1cccc(C(=O)NN2C(c3ccccc3)=NOC2(C)C)c1C.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C19H21N3O3.C10H13N3O.C9H9ClO2.CH2O3.CH4.2K.H/c1-13-15(11-8-12-16(13)24-4)18(23)20-22-17(21-25-19(22,2)3)14-9-6-5-7-10-14;1-10(2)13(11)9(12-14-10)8-6-4-3-5-7-8;1-6-7(9(10)11)4-3-5-8(6)12-2;2-1-4-3;;;;/h5-12H,1-4H3,(H,20,23);3-7H,11H2,1-2H3;3-5H,1-2H3;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1
InChIKeyUJSACXXRJHWWNG-UHFFFAOYSA-M
MW871.51 g/mol
LogP-0.06
Rot. Bonds8

About dipotassium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-3-methoxy-2-methylbenzamide;hydride;methane;3-methoxy-2-methylbenzoyl chloride;oxido formate

dipotassium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-3-methoxy-2-methylbenzamide;hydride;methane;3-methoxy-2-methylbenzoyl chloride;oxido formate (PubChem CID 158346357) has the molecular formula C40H49ClK2N6O9 and a molecular weight of 871.51 g/mol. Its IUPAC name is dipotassium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-3-methoxy-2-methylbenzamide;hydride;methane;3-methoxy-2-methylbenzoyl chloride;oxido formate.

Molecular Properties

Compound Namedipotassium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-3-methoxy-2-methylbenzamide;hydride;methane;3-methoxy-2-methylbenzoyl chloride;oxido formate
PubChem CID158346357
Molecular FormulaC40H49ClK2N6O9
Molecular Weight871.51 g/mol
Exact Mass870.25
IUPAC Namedipotassium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-3-methoxy-2-methylbenzamide;hydride;methane;3-methoxy-2-methylbenzoyl chloride;oxido formate
SMILESC.CC1(C)ON=C(c2ccccc2)N1N.COc1cccc(C(=O)Cl)c1C.COc1cccc(C(=O)NN2C(c3ccccc3)=NOC2(C)C)c1C.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C19H21N3O3.C10H13N3O.C9H9ClO2.CH2O3.CH4.2K.H/c1-13-15(11-8-12-16(13)24-4)18(23)20-22-17(21-25-19(22,2)3)14-9-6-5-7-10-14;1-10(2)13(11)9(12-14-10)8-6-4-3-5-7-8;1-6-7(9(10)11)4-3-5-8(6)12-2;2-1-4-3;;;;/h5-12H,1-4H3,(H,20,23);3-7H,11H2,1-2H3;3-5H,1-2H3;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1
InChIKeyUJSACXXRJHWWNG-UHFFFAOYSA-M
XLogP-0.06
TPSA189.67 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.51
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-3-methoxy-2-methylbenzamide;hydride;methane;3-methoxy-2-methylbenzoyl chloride;oxido formate with MolForge

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Related Compounds

sodium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-4-ethylbenzamide;4-ethylbenzoyl chloride;methane;hydroxide
CID 161306939
sodium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-4-ethylbenzamide;4-ethylbenzoyl chloride;hydroxide
CID 159085473
N-[3-(3,5-dimethylphenyl)spiro[1,2,4-oxadiazole-5,3'-2,4-dihydro-1H-naphthalene]-4-yl]-3-methoxy-2-methylbenzamide
CID 59016640
N-[3-(4-chlorophenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-yl]-2-ethyl-3-methoxybenzamide;N-[5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-4-yl]benzamide
CID 159792534
3-methoxy-2-methylbenzohydrazide
CID 45091273
2-amino-2,3-dimethylbutanoic acid;3-methoxy-2-methylbenzoyl chloride;2-(3-methoxy-2-methylphenyl)-4-methyl-4-propan-2-yl-1,3-oxazol-5-one
CID 158594642
methyl 3-methoxy-2-methylbenzoate
CID 12527049
bis(3-methoxy-2-methylphenyl)methanone
CID 139698462
dipotassium;dichloromethane;N-(2,2-dimethylpentan-3-yl)-3,5-dimethoxy-N'-(3-methoxy-2-methylbenzoyl)-4-methylbenzohydrazide;N-(2-ethyl-3,3-dimethylbutyl)-3-methoxy-2-methylbenzamide;hydride;oxido formate
CID 158546917
N-hydroxy-2-methyl-3-phenylbenzamide
CID 54333518
N-[3-(2,4-dimethoxyphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-yl]-2-phenoxyacetamide
CID 10475171
1-[5,5-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-4-yl]-3-phenylurea
CID 10022519

Frequently Asked Questions

What is the IUPAC name of dipotassium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-3-methoxy-2-methylbenzamide;hydride;methane;3-methoxy-2-methylbenzoyl chloride;oxido formate?
The IUPAC name of dipotassium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-3-methoxy-2-methylbenzamide;hydride;methane;3-methoxy-2-methylbenzoyl chloride;oxido formate (CID 158346357) is dipotassium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-3-methoxy-2-methylbenzamide;hydride;methane;3-methoxy-2-methylbenzoyl chloride;oxido formate.
What is the SMILES notation for dipotassium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-3-methoxy-2-methylbenzamide;hydride;methane;3-methoxy-2-methylbenzoyl chloride;oxido formate?
The canonical SMILES for dipotassium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-3-methoxy-2-methylbenzamide;hydride;methane;3-methoxy-2-methylbenzoyl chloride;oxido formate is C.CC1(C)ON=C(c2ccccc2)N1N.COc1cccc(C(=O)Cl)c1C.COc1cccc(C(=O)NN2C(c3ccccc3)=NOC2(C)C)c1C.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-3-methoxy-2-methylbenzamide;hydride;methane;3-methoxy-2-methylbenzoyl chloride;oxido formate?
The InChIKey is UJSACXXRJHWWNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21N3O3.C10H13N3O.C9H9ClO2.CH2O3.CH4.2K.H/c1-13-15(11-8-12-16(13)24-4)18(23)20-22-17(21-25-19(22,2)3)14-9-6-5-7-10-14;1-10(2)13(11)9(12-14-10)8-6-4-3-5-7-8;1-6-7(9(10)11)4-3-5-8(6)12-2;2-1-4-3;;;;/h5-12H,1-4H3,(H,20,23);3-7H,11H2,1-2H3;3-5H,1-2H3;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-3-methoxy-2-methylbenzamide;hydride;methane;3-methoxy-2-methylbenzoyl chloride;oxido formate?
dipotassium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-3-methoxy-2-methylbenzamide;hydride;methane;3-methoxy-2-methylbenzoyl chloride;oxido formate has a molecular weight of 871.51 g/mol, XLogP of -0.06, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-amine;N-(5,5-dimethyl-3-phenyl-1,2,4-oxadiazol-4-yl)-3-methoxy-2-methylbenzamide;hydride;methane;3-methoxy-2-methylbenzoyl chloride;oxido formate is sourced from PubChem (CID 158346357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).