(2,4-dimethylphenyl)methyl-methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium

C20H23N4O3+ — CID 8695671

IUPAC(2,4-dimethylphenyl)methyl-methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
SMILESCc1ccc(C[NH+](C)[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c(C)c1
InChIInChI=1S/C20H22N4O3/c1-13-5-6-17(14(2)11-13)12-23(4)15(3)19-21-22-20(27-19)16-7-9-18(10-8-16)24(25)26/h5-11,15H,12H2,1-4H3/p+1/t15-/m1/s1
InChIKeyUDJGARLWLOHTCA-OAHLLOKOSA-O
MW367.43 g/mol
LogP3.04
Rot. Bonds6

About (2,4-dimethylphenyl)methyl-methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium

(2,4-dimethylphenyl)methyl-methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium (PubChem CID 8695671) has the molecular formula C20H23N4O3+ and a molecular weight of 367.43 g/mol. Its IUPAC name is (2,4-dimethylphenyl)methyl-methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium.

Molecular Properties

Compound Name(2,4-dimethylphenyl)methyl-methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
PubChem CID8695671
Molecular FormulaC20H23N4O3+
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name(2,4-dimethylphenyl)methyl-methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
SMILESCc1ccc(C[NH+](C)[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c(C)c1
InChIInChI=1S/C20H22N4O3/c1-13-5-6-17(14(2)11-13)12-23(4)15(3)19-21-22-20(27-19)16-7-9-18(10-8-16)24(25)26/h5-11,15H,12H2,1-4H3/p+1/t15-/m1/s1
InChIKeyUDJGARLWLOHTCA-OAHLLOKOSA-O
XLogP3.04
TPSA86.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8622135
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
CID 8682124
2-(3,4-dimethoxyphenyl)ethyl-methyl-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8681850
2-(4-nitrophenyl)-5-[(1S)-1-(2,3,5,6-tetramethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
CID 7716406
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 62856211
2-[1-(2-methylphenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 60561674
2-[(1S)-1-(2-chlorophenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7698681
2-[(1R)-1-(2-chloro-4-nitrophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 8642986
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-methylphenyl)acetate
CID 8602499
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427986

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)methyl-methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium?
The IUPAC name of (2,4-dimethylphenyl)methyl-methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium (CID 8695671) is (2,4-dimethylphenyl)methyl-methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium.
What is the SMILES notation for (2,4-dimethylphenyl)methyl-methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium?
The canonical SMILES for (2,4-dimethylphenyl)methyl-methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium is Cc1ccc(C[NH+](C)[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)methyl-methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium?
The InChIKey is UDJGARLWLOHTCA-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H22N4O3/c1-13-5-6-17(14(2)11-13)12-23(4)15(3)19-21-22-20(27-19)16-7-9-18(10-8-16)24(25)26/h5-11,15H,12H2,1-4H3/p+1/t15-/m1/s1.
What are the key properties of (2,4-dimethylphenyl)methyl-methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium?
(2,4-dimethylphenyl)methyl-methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium has a molecular weight of 367.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)methyl-methyl-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium is sourced from PubChem (CID 8695671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).